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N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1
N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1
Optimized 10
N#Cc1ccc(Nc2nc(Cl)nc(Cc3c(F)ncc4[nH]ccc34)n2)cc1
C18H11ClFN7
MolWeight379.07
TPSA103.17
logP3.06
QED0.52
SAscore2.87
Similarity0.68
N#Cc1ccc(Nc2nc(N)nc(Cc3c(N)ncc4cc[nH]c34)n2)cc1
C18H15N9
MolWeight357.15
TPSA155.21
logP2.17
QED0.43
SAscore2.86
Similarity0.66
N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)c[nH]c3C#N)n2)cc1
C16H11ClN8
MolWeight350.08
TPSA140.09
logP2.68
QED0.66
SAscore2.96
Similarity0.66
Nc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ncc34)n2)cc1
C17H15ClN8
MolWeight366.11
TPSA131.42
logP2.27
QED0.41
SAscore2.63
Similarity0.65
N#CC=C1C=CCC(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)=C1
C20H16ClN7
MolWeight389.12
TPSA116.3
logP3.89
QED0.58
SAscore3.53
Similarity0.64
N#Cc1ccc(Nc2nc3nc(Cc4c(Cl)ccc5[nH]ccc45)c2OCN3)cc1
C21H15ClN6O
MolWeight402.1
TPSA98.65
logP4.15
QED0.46
SAscore3.93
Similarity0.63
N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)nc4ccccc4c3-c3ccc[nH]3)n2)cc1
C24H17ClN8
MolWeight452.13
TPSA129.19
logP4.11
QED0.32
SAscore2.88
Similarity0.63
N#CC1=CN=C(Cc2c(Cl)ccc3[nH]ccc23)N=C(N)N=C1Nc1ccc(C#N)cc1
C22H15ClN8
MolWeight426.11
TPSA138.5
logP3.76
QED0.58
SAscore3.44
Similarity0.62
N#Cc1ccc(Nc2nc(N)nc3c2CCC(N)(Cc2c(Cl)ccc4[nH]ccc24)C3)cc1
C24H22ClN7
MolWeight443.16
TPSA129.43
logP4.3
QED0.37
SAscore3.49
Similarity0.62
N#Cc1ccc(NC(=O)C2=NN(O)C(Cc3c(Cl)ccc4[nH]ccc34)=NC(N)=N2)cc1
C20H15ClN8O2
MolWeight434.1
TPSA155.25
logP2.2
QED0.5
SAscore3.34
Similarity0.6
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)375.82
???
Molecular Refractivity (MR)104.794
???
Volume315
???
Density1.193
???
pKa5.609
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot4
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA116.3
???
logS-5.682
???
logP3.795
???
Medicinal Chemistry
QED0.499
???
SAscore2.584
???
SCscore3.946
???
Fsp30.053
???
NPscore-1.588
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.597
???
MDCK Permeability-1.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.350%
???
VD4.087
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL0.683
???
T1/20.7
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.536
???
IGC502.212
???
LC50FM5.71
???
LC50DM6.9
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???