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c1ccncc1
c1ccncc1
Optimized 10
c1ccnccc(-c2ccccn2)ncc1
C13H11N3
MolWeight209.25
TPSA38.67
logP2.66
QED0.72
SAscore2.19
Similarity0.35
Clc1ccccncccc1-c1cscn1
C12H9ClN2S
MolWeight248.74
TPSA25.78
logP3.98
QED0.76
SAscore2.52
Similarity0.33
c1ccc(Sc2ccncc2)cc1
C11H9NS
MolWeight187.27
TPSA12.89
logP3.23
QED0.72
SAscore1.8
Similarity0.33
c1ccc(Sc2ccccn2)nc1
C10H8N2S
MolWeight188.26
TPSA25.78
logP2.63
QED0.72
SAscore2.07
Similarity0.3
c1cncc(-c2ccncc2)c1
C10H8N2
MolWeight156.19
TPSA25.78
logP2.14
QED0.63
SAscore1.69
Similarity0.29
C(=Cc1ccccn1)NCc1cccnc1
C13H13N3
MolWeight211.27
TPSA37.81
logP2.24
QED0.84
SAscore2.43
Similarity0.27
Cc1ccccc1Cc1cccccccnc1
C17H17N
MolWeight235.33
TPSA12.89
logP4.11
QED0.76
SAscore1.96
Similarity0.25
Oc1ccccc1-c1ncccn1
C10H8N2O
MolWeight172.19
TPSA46.01
logP1.85
QED0.71
SAscore1.92
Similarity0.24
c1ccc2c(c1)ncn2-c1ccncc1
C12H9N3
MolWeight195.22
TPSA30.71
logP2.42
QED0.6
SAscore1.94
Similarity0.24
Cc1ccccc1CNCc1ccncc1
C14H16N2
MolWeight212.3
TPSA24.92
logP2.68
QED0.84
SAscore1.69
Similarity0.23
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)79.1
???
Molecular Refractivity (MR)24.237
???
Volume79
???
Density1.001
???
pKa7.566
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.0
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Stereo Centers0
???
TPSA12.89
???
logS1.106
???
logP1.082
???
Medicinal Chemistry
QED0.453
???
SAscore1.372
???
SCscore1.018
???
Fsp30.0
???
NPscore-1.138
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.705
???
MDCK Permeability-3.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB49.891%
???
VD1.97
???
BBB Penetration+
???
Fu53.976%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.835
???
T1/20.002
???
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+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.807
???
IGC50-0.661
???
LC50FM2.757
???
LC50DM7.919
???
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)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???