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Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
Optimized 10
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCC2
C18H14Cl2N4
MolWeight356.06
TPSA43.07
logP2.67
QED0.65
SAscore2.53
Similarity0.85
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCSC2
C18H14Cl2N4S
MolWeight388.03
TPSA43.07
logP3.93
QED0.59
SAscore3.23
Similarity0.82
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCC(=O)N2
C18H13Cl2N5O
MolWeight385.05
TPSA72.17
logP2.5
QED0.69
SAscore3.24
Similarity0.77
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC(=O)NC2
C18H13Cl2N5O
MolWeight385.05
TPSA72.17
logP2.59
QED0.69
SAscore3.19
Similarity0.75
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCCO2
C18H14Cl2N4O
MolWeight372.05
TPSA52.3
logP3.03
QED0.65
SAscore3.19
Similarity0.75
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCCN2
C18H15Cl2N5
MolWeight371.07
TPSA55.1
logP2.6
QED0.7
SAscore3.22
Similarity0.75
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCC=C2
C19H14Cl2N4
MolWeight368.06
TPSA43.07
logP3.42
QED0.62
SAscore3.25
Similarity0.75
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NCC(O)=NC2=O
C19H13Cl2N5O2
MolWeight413.04
TPSA92.73
logP3.06
QED0.66
SAscore3.31
Similarity0.73
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2C
C18H14Cl2N4
MolWeight356.06
TPSA43.07
logP3.58
QED0.63
SAscore2.94
Similarity0.72
Cc1nc2nn1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
C17H12Cl2N4
MolWeight342.04
TPSA43.07
logP3.62
QED0.66
SAscore3.85
Similarity0.71
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)343.22
???
Molecular Refractivity (MR)91.901
???
Volume274
???
Density1.253
???
pKa5.68
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot1
???
nRing4
???
MaxRing14
???
nHet6
???
fChar0
???
nRig22
???
Flexibility0.045
???
Stereo Centers0
???
TPSA43.07
???
logS-5.952
???
logP4.234
???
Medicinal Chemistry
QED0.663
???
SAscore2.433
???
SCscore3.955
???
Fsp30.118
???
NPscore-0.871
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.209
???
MDCK Permeability-2.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.499%
???
VD1.236
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.611
???
T1/20.012
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.375
???
IGC501.883
???
LC50FM6.261
???
LC50DM8.181
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???