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Nc1ccc(C(=O)c2ccc(N)cc2)cc1
Nc1ccc(C(=O)c2ccc(N)cc2)cc1
Optimized 10
Nc1ccc(C(=O)c2ccc3cc(N)ccc3c2)cc1
C17H14N2O
MolWeight262.31
TPSA69.11
logP3.23
QED0.55
SAscore1.85
Similarity0.67
Nc1ccc(C(=O)c2ccc(N)c(NC3=CC=C3)c2)cc1
C17H15N3O
MolWeight277.33
TPSA81.14
logP2.95
QED0.59
SAscore2.36
Similarity0.55
Nc1ccc(C(=O)c2ccc(N)c3ccccc3c2=O)cc1
C18H14N2O2
MolWeight290.32
TPSA86.18
logP2.6
QED0.56
SAscore2.0
Similarity0.51
Cc1ccc(C(=O)c2ccc(N)cc2)cc1N=CC1CC1
C18H18N2O
MolWeight278.36
TPSA55.45
logP3.92
QED0.52
SAscore2.42
Similarity0.49
O=C(O)c1ccc(C(=O)c2ccc(C3CC3)cc2)cc1
C17H14O3
MolWeight266.3
TPSA54.37
logP3.49
QED0.86
SAscore1.62
Similarity0.49
Nc1ccc(C(=O)c2cc(N)c(=O)ccc2C2CC2)cc1
C17H16N2O2
MolWeight280.33
TPSA86.18
logP2.32
QED0.67
SAscore2.3
Similarity0.47
Nc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2N)cc1
C20H17N3O2
MolWeight331.38
TPSA98.21
logP3.33
QED0.5
SAscore1.87
Similarity0.47
Nc1ccc(N=C(O)c2cccc(N)c2)cc1
C13H13N3O
MolWeight227.27
TPSA84.63
logP2.49
QED0.42
SAscore2.24
Similarity0.45
NCCn1c(C(=O)c2ccc(N)cc2)cc2cccnc21
C16H16N4O
MolWeight280.33
TPSA86.93
logP1.81
QED0.56
SAscore2.34
Similarity0.44
Cc1ccc(C(=O)c2ccc(C(=O)O)ccccnc2)cc1
C18H15NO3
MolWeight293.32
TPSA67.26
logP3.44
QED0.88
SAscore2.08
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)212.25
???
Molecular Refractivity (MR)65.141
???
Volume198
???
Density1.072
???
pKa6.018
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot2
???
nRing2
???
MaxRing6
???
nHet3
???
fChar0
???
nRig13
???
Flexibility0.154
???
Stereo Centers0
???
TPSA69.11
???
logS-3.385
???
logP2.082
???
Medicinal Chemistry
QED0.591
???
SAscore1.64
???
SCscore1.716
???
Fsp30.0
???
NPscore-0.234
???
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 Permeability1.188
???
MDCK Permeability-8.8e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.037%
???
VD2.021
???
BBB Penetration--
???
Fu42.179%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.127
???
T1/20.12
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+
???
AMES Toxicity-
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.053
???
IGC500.689
???
LC50FM4.22
???
LC50DM9.218
???
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 Rule3 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---
???