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CC(C)=CCNc1ncnc2[nH]cnc12
CC(C)=CCNc1ncnc2[nH]cnc12
Optimized 10
CC(C)=CCNC=NN=CNCC(C)CNc1ncnc2[nH]cnc12
C16H25N9
MolWeight343.22
TPSA115.27
logP1.23
QED0.17
SAscore4.35
Similarity0.55
CC(C)=CCNCN=C1NC=NC1CC(C)=CCNc1ncnc2[nH]cnc12
C19H27N9
MolWeight381.24
TPSA115.27
logP2.05
QED0.39
SAscore4.56
Similarity0.53
CC(C)=CCNc1ncnc2[nH]c(-c3cccnc3C)nc12
C16H18N6
MolWeight294.16
TPSA79.38
logP2.77
QED0.72
SAscore2.89
Similarity0.51
CC(C)=CCNc1ncnc[nH]cnc1CC(C)OCNc1ncnc2[nH]cnc12
C19H26N10O
MolWeight410.23
TPSA142.21
logP2.06
QED0.31
SAscore4.65
Similarity0.49
CC(C)=CCN1C=NN=C2NC=NC21CC(C)=CCNc1ncnc2[nH]cnc12
C19H24N10
MolWeight392.22
TPSA118.84
logP2.21
QED0.62
SAscore4.76
Similarity0.49
CC(C)=CCCn1c(CC(C)C)nnc1Nc1ncnc2[nH]cnc12
C17H24N8
MolWeight340.21
TPSA97.2
logP3.12
QED0.64
SAscore3.27
Similarity0.48
CC(C)=CCNc1nnc(Cl)n1-c1ncnc2[nH]cnc(=O)c12
C13H13ClN8O
MolWeight332.09
TPSA114.27
logP1.01
QED0.69
SAscore3.39
Similarity0.48
CC(C)=CCNC1N=CN(C)N1Cn1cncc1CNc1ncnc2[nH]cnc12
C18H25N11
MolWeight395.23
TPSA115.18
logP0.45
QED0.49
SAscore4.35
Similarity0.48
CC(C)=CCNCc1nc(C)[nH]c1NC(=O)c1ncnc2[nH]cnc12
C16H20N8O
MolWeight340.18
TPSA124.27
logP1.35
QED0.4
SAscore3.41
Similarity0.46
CC(C)=CCNc1ncnc[nH]c(C)nc1CCNC=O
C14H22N6O
MolWeight290.19
TPSA95.59
logP1.5
QED0.4
SAscore3.88
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)203.25
???
Molecular Refractivity (MR)59.604
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Volume189
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Density1.075
???
pKa7.184
???
Check Acidbase
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nHA4
???
nHD2
???
nRot3
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nRing2
???
MaxRing9
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nHet5
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fChar0
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nRig11
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Flexibility0.273
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Stereo Centers0
???
TPSA66.49
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logS-3.19
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logP1.731
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Medicinal Chemistry
QED0.745
???
SAscore2.971
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SCscore2.786
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Fsp30.3
???
NPscore0.055
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleAccepted
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.229
???
MDCK Permeability-1.4e-05
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Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB66.688%
???
VD2.005
???
BBB Penetration+
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Fu56.022%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
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Excretion
CL2.025
???
T1/20.144
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization++
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Carcinogencity+
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Eye Corrosion---
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Eye Irritation++
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Environmental Toxicity
Bioconcentration Factors0.222
???
IGC500.409
???
LC50FM3.569
???
LC50DM10.145
???
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 Rule0 alert(s)
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Genotoxic Carcinogenicity Rule1 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???