Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![N=C(N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1](/api/molecule.svg?smiles=N%3DC%28N%29c1ccc2nc%28-c3cc%28CC%5BNH3%2B%5D%29cc%28-c4ccccc4%29c3O%29%5BnH%5Dc2c1&width=600&height=600 "N=C(N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1")
![N=C(N)c1ccc2nc(-c3cc(CCO)cc(-c4ccccc4)c3O)[nH]c2c1](/api/molecule.svg?smiles=N%3DC%28N%29c1ccc2nc%28-c3cc%28CCO%29cc%28-c4ccccc4%29c3O%29%5BnH%5Dc2c1&width=400&height=250)
| MolWeight | 372.16 |
| TPSA | 119.01 |
| logP | 3.56 |
| QED | 0.27 |
| SAscore | 2.49 |
| Similarity | 0.88 |
![N=C(N)c1ccc2nc(-c3cc(CCF)cc(C4N=NN4)c3C(=O)c3ccccc3)[nH]c2c1](/api/molecule.svg?smiles=N%3DC%28N%29c1ccc2nc%28-c3cc%28CCF%29cc%28C4N%3DNN4%29c3C%28%3DO%29c3ccccc3%29%5BnH%5Dc2c1&width=400&height=250)
| MolWeight | 441.17 |
| TPSA | 132.37 |
| logP | 4.1 |
| QED | 0.19 |
| SAscore | 3.58 |
| Similarity | 0.57 |
| MolWeight | 293.13 |
| TPSA | 62.76 |
| logP | 2.8 |
| QED | 0.57 |
| SAscore | 2.3 |
| Similarity | 0.52 |
![[NH]Cc1c(-c2ccccc2)cc(CCO)cc1-c1ncc2ccc(=N)[nH]cc1-2](/api/molecule.svg?smiles=%5BNH%5DCc1c%28-c2ccccc2%29cc%28CCO%29cc1-c1ncc2ccc%28%3DN%29%5BnH%5Dcc1-2&width=400&height=250)
| MolWeight | 369.17 |
| TPSA | 96.56 |
| logP | 3.63 |
| QED | 0.5 |
| SAscore | 3.21 |
| Similarity | 0.42 |
![CCCCCc1cc[nH]c1-c1nc2ccc(C(=N)N)cc2[nH]1](/api/molecule.svg?smiles=CCCCCc1cc%5BnH%5Dc1-c1nc2ccc%28C%28%3DN%29N%29cc2%5BnH%5D1&width=400&height=250)
| MolWeight | 295.18 |
| TPSA | 94.34 |
| logP | 4.08 |
| QED | 0.32 |
| SAscore | 2.73 |
| Similarity | 0.4 |
| MolWeight | 440.23 |
| TPSA | 123.75 |
| logP | 3.42 |
| QED | 0.25 |
| SAscore | 4.18 |
| Similarity | 0.35 |
| MolWeight | 253.12 |
| TPSA | 82.99 |
| logP | 1.42 |
| QED | 0.57 |
| SAscore | 2.73 |
| Similarity | 0.34 |
![C=CC(C=Cc1ncc2ccc(=N)[nH]c(N)c1-2)C(=CO[NH])c1cc(CCN(C)C)cc(-c2ccccc2)c1](/api/molecule.svg?smiles=C%3DCC%28C%3DCc1ncc2ccc%28%3DN%29%5BnH%5Dc%28N%29c1-2%29C%28%3DCO%5BNH%5D%29c1cc%28CCN%28C%29C%29cc%28-c2ccccc2%29c1&width=400&height=250)
| MolWeight | 505.27 |
| TPSA | 114.82 |
| logP | 4.71 |
| QED | 0.15 |
| SAscore | 4.31 |
| Similarity | 0.33 |
| MolWeight | 316.17 |
| TPSA | 85.75 |
| logP | 3.26 |
| QED | 0.5 |
| SAscore | 3.82 |
| Similarity | 0.31 |
| MolWeight | 233.1 |
| TPSA | 82.99 |
| logP | 1.48 |
| QED | 0.56 |
| SAscore | 2.71 |
| Similarity | 0.3 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 372.45 | ??? | |||
| Molecular Refractivity (MR) | 111.106 | ??? | |||
| Volume | 339 | ??? | |||
| Density | 1.099 | ??? | |||
| pKa | 8.716 | ??? | |||
| Check Acid | acid | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 5 | ??? | |||
| nRot | 5 | ??? | |||
| nRing | 4 | ??? | |||
| MaxRing | 9 | ??? | |||
| nHet | 6 | ??? | |||
| fChar | 1 | ??? | |||
| nRig | 23 | ??? | |||
| Flexibility | 0.217 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 126.42 | ??? | |||
| logS | -4.108 | ??? | |||
| logP | 2.671 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.273 | ??? | |||
| SAscore | 2.902 | ??? | |||
| SCscore | 4.537 | ??? | |||
| Fsp3 | 0.091 | ??? | |||
| NPscore | -0.243 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Accepted | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | -0.527 | ??? | |||
| MDCK Permeability | 6.0e-06 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | -- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | --- | ??? | |||
| F30% | --- | ??? | |||
| Distribution | |||||
| PPB | 88.024% | ??? | |||
| VD | 2.444 | ??? | |||
| BBB Penetration | --- | ??? | |||
| Fu | 11.945% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | -- | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | - | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | + | ??? | |||
| CYP3A4 substrate | -- | ??? | |||
| Excretion | |||||
| CL | 0.631 | ??? | |||
| T1/2 | 0.12 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | + | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | ++ | ??? | |||
| Carcinogencity | -- | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.429 | ??? | |||
| IGC50 | 2.191 | ??? | |||
| LC50FM | 5.106 | ??? | |||
| LC50DM | 5.934 | ??? | |||
| 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 | 0 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 4 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | - | ??? | |||
