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Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12
Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c12
Optimized 10
Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c2c1=O
C16H14N4O
MolWeight278.12
TPSA94.89
logP2.23
QED0.71
SAscore2.26
Similarity0.85
Cc1c(-c2ccccc2)ccc2nc(N)nc(N3CCOCC3)c12
C19H20N4O
MolWeight320.16
TPSA64.27
logP3.14
QED0.79
SAscore2.26
Similarity0.63
Cc1c(-c2ccccc2)ccc2nc(N)nc(N)c2n(C)c2ncnc(N)c12
C20H20N8
MolWeight372.18
TPSA134.55
logP2.8
QED0.47
SAscore3.04
Similarity0.62
Cc1cc2ccc(-c3ccccc3)c(C)c2c(N)ncnc(N)n1
C19H19N5
MolWeight317.16
TPSA90.71
logP3.37
QED0.72
SAscore2.75
Similarity0.58
Cc1cc(N)cnc2c(C)nc(N)nc2ccc1-c1ccccc1
C19H19N5
MolWeight317.16
TPSA90.71
logP3.13
QED0.72
SAscore2.7
Similarity0.58
CC1=C(c2ccccc2)c2cc3nc(N)nc(N)c3cc21
C17H14N4
MolWeight274.12
TPSA77.82
logP3.16
QED0.71
SAscore2.49
Similarity0.58
Cc1ccc2c(N)nc(N)nc2nc(N)ccc1-c1ccccc1
C18H18N6
MolWeight318.16
TPSA116.73
logP2.76
QED0.63
SAscore2.65
Similarity0.56
Cc1c(-c2ccccc2)cccc1-c1nnc2c(N)nc(N)nc2n1
C18H15N7
MolWeight329.14
TPSA116.49
logP1.85
QED0.58
SAscore2.5
Similarity0.56
CC1=C(c2ccccc2)CC=Cc2nc(N)nc(N)c21
C16H16N4
MolWeight264.14
TPSA77.82
logP3.03
QED0.83
SAscore2.89
Similarity0.54
Cc1c(N)nc(N)nc2ccc(-c3ccccc3)c(C)c2cnc1-c1cccnc1
C24H22N6
MolWeight394.19
TPSA103.6
logP3.83
QED0.51
SAscore2.91
Similarity0.54
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)250.3
???
Molecular Refractivity (MR)78.536
???
Volume228
???
Density1.098
???
pKa6.885
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing3
???
MaxRing10
???
nHet4
???
fChar0
???
nRig17
???
Flexibility0.059
???
Stereo Centers0
???
TPSA77.82
???
logS-4.678
???
logP2.77
???
Medicinal Chemistry
QED0.696
???
SAscore2.083
???
SCscore3.469
???
Fsp30.067
???
NPscore-0.522
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.264
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.075%
???
VD2.292
???
BBB Penetration+
???
Fu20.982%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL0.983
???
T1/20.22
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.281
???
IGC501.265
???
LC50FM4.908
???
LC50DM10.21
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???