Back |Pangu Molecule OptimizerBack |Pangu Molecule OptimizerCn1cnc2c(N)ncnc21](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29Cn1cnc2c%28N%29ncnc21&width=600&height=600 "C[C@H](O)Cn1cnc2c(N)ncnc21")
Cn1cnc2c(N)nccc21](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29Cn1cnc2c%28N%29nccc21&width=400&height=250)
| MolWeight | 192.1 |
| TPSA | 76.96 |
| logP | 0.16 |
| QED | 0.72 |
| SAscore | 3.01 |
| Similarity | 0.59 |
O](/api/molecule.svg?smiles=C%3DNC%3DCN%3Dc1c2ncnc%28N%29c2ncn1C%5BC%40H%5D%28C%29O&width=400&height=250)
| MolWeight | 273.13 |
| TPSA | 114.57 |
| logP | -0.19 |
| QED | 0.75 |
| SAscore | 4.3 |
| Similarity | 0.56 |
Cn1cnc2c(N)nc(-c3ccccc3)nc21](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29Cn1cnc2c%28N%29nc%28-c3ccccc3%29nc21&width=400&height=250)
| MolWeight | 269.13 |
| TPSA | 89.85 |
| logP | 1.33 |
| QED | 0.75 |
| SAscore | 2.68 |
| Similarity | 0.48 |
O)cn1](/api/molecule.svg?smiles=Cc1ccc%28-c2nc%28N%29nc3c2ncn3C%5BC%40H%5D%28C%29O%29cn1&width=400&height=250)
| MolWeight | 284.14 |
| TPSA | 102.74 |
| logP | 0.73 |
| QED | 0.75 |
| SAscore | 3.04 |
| Similarity | 0.44 |
Cn1cnc2c(NC[C@H]3CN(C4=C(N)C=N4)C(=O)C3Cl)ncnc21](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29Cn1cnc2c%28NC%5BC%40H%5D3CN%28C4%3DC%28N%29C%3DN4%29C%28%3DO%29C3Cl%29ncnc21&width=400&height=250)
| MolWeight | 390.13 |
| TPSA | 134.55 |
| logP | 0.06 |
| QED | 0.59 |
| SAscore | 4.51 |
| Similarity | 0.44 |
CN1CCC1Nc1ncc2ncnc(N)c2n1](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29CN1CCC1Nc1ncc2ncnc%28N%29c2n1&width=400&height=250)
| MolWeight | 275.15 |
| TPSA | 113.08 |
| logP | -0.25 |
| QED | 0.7 |
| SAscore | 3.8 |
| Similarity | 0.43 |
CN1C=Nc2c(N)ncnc2C1c1cn(C)cn1](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29CN1C%3DNc2c%28N%29ncnc2C1c1cn%28C%29cn1&width=400&height=250)
| MolWeight | 287.15 |
| TPSA | 105.45 |
| logP | -0.06 |
| QED | 0.84 |
| SAscore | 4.36 |
| Similarity | 0.4 |
Cn1cncc(N)cnc2c(-n3ccnc3N)c(F)ncc(Cl)ncnc21](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29Cn1cncc%28N%29cnc2c%28-n3ccnc3N%29c%28F%29ncc%28Cl%29ncnc21&width=400&height=250)
| MolWeight | 432.13 |
| TPSA | 159.47 |
| logP | 1.25 |
| QED | 0.56 |
| SAscore | 4.28 |
| Similarity | 0.37 |
O](/api/molecule.svg?smiles=Cc1nncn1Cc1ncnc%28N%29c1N%3DCNC%5BC%40H%5D%28C%29O&width=400&height=250)
| MolWeight | 290.16 |
| TPSA | 127.13 |
| logP | -0.32 |
| QED | 0.49 |
| SAscore | 4.14 |
| Similarity | 0.36 |
CN1C=Nc2c(N)ncnc2N1c1occc1N](/api/molecule.svg?smiles=C%5BC%40H%5D%28O%29CN1C%3DNc2c%28N%29ncnc2N1c1occc1N&width=400&height=250)
| MolWeight | 289.13 |
| TPSA | 130.03 |
| logP | -0.04 |
| QED | 0.75 |
| SAscore | 4.28 |
| Similarity | 0.36 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 193.21 | ??? | |||
| Molecular Refractivity (MR) | 51.416 | ??? | |||
| Volume | 171 | ??? | |||
| Density | 1.13 | ??? | |||
| pKa | 7.089 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 6 | ??? | |||
| nHD | 2 | ??? | |||
| nRot | 2 | ??? | |||
| nRing | 2 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 10 | ??? | |||
| Flexibility | 0.2 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 89.85 | ??? | |||
| logS | -1.539 | ??? | |||
| logP | -0.211 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.688 | ??? | |||
| SAscore | 2.925 | ??? | |||
| SCscore | 2.909 | ??? | |||
| Fsp3 | 0.375 | ??? | |||
| NPscore | -0.492 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 1 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.614 | ??? | |||
| MDCK Permeability | -2.5e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 3.826% | ??? | |||
| VD | 1.153 | ??? | |||
| BBB Penetration | - | ??? | |||
| Fu | 87.263% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.551 | ??? | |||
| T1/2 | 0.151 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | +++ | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | + | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | ++ | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.419 | ??? | |||
| IGC50 | -1.591 | ??? | |||
| LC50FM | 2.524 | ??? | |||
| LC50DM | 9.623 | ??? | |||
| Tox21 Pathway | |||||
| NR-AR | --- | ??? | |||
| NR-AR-LBD | --- | ??? | |||
| NR-AhR | --- | ??? | |||
| NR-Aromatase | --- | ??? | |||
| NR-ER | --- | ??? | |||
| NR-ER-LBD | --- | ??? | |||
| NR-PPAR-gamma | --- | ??? | |||
| SR-ARE | --- | ??? | |||
| SR-ATAD5 | --- | ??? | |||
| SR-HSE | --- | ??? | |||
| SR-MMP | --- | ??? | |||
| SR-p53 | --- | ??? | |||
| Toxicophore Rules | |||||
| Acute Toxicity Rule | 0 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 5 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 2 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | -- | ??? | |||
| HIV inhibitor | --- | ??? | |||
