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Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
Optimized 10
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC([N+](=O)[O-])=NC2
C20H15ClFN5O2
MolWeight411.09
TPSA85.68
logP2.38
QED0.45
SAscore3.55
Similarity0.8
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCN2
C18H14ClFN4
MolWeight340.09
TPSA42.21
logP2.99
QED0.72
SAscore2.93
Similarity0.78
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC(F)(F)C2
C20H15ClF3N3
MolWeight389.09
TPSA30.18
logP4.22
QED0.58
SAscore3.43
Similarity0.78
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC(=O)N2
C19H14ClFN4O
MolWeight368.08
TPSA59.28
logP2.54
QED0.71
SAscore3.28
Similarity0.77
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC(O)=N2
C19H14ClFN4O
MolWeight368.08
TPSA62.77
logP3.33
QED0.69
SAscore3.45
Similarity0.77
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NS(=O)(=O)C2
C18H13ClFN3O2S
MolWeight389.04
TPSA64.32
logP3.0
QED0.64
SAscore2.93
Similarity0.76
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC2(C)F
C20H16ClF2N3
MolWeight371.1
TPSA30.18
logP3.82
QED0.59
SAscore3.38
Similarity0.74
Cc1ncc2n1-c1ccc(Cl)cc1C(N)C(c1ccccc1F)=NC2
C19H16ClFN4
MolWeight354.1
TPSA56.2
logP2.9
QED0.72
SAscore3.36
Similarity0.73
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCc1ccc(O)n1-2
C22H16ClFN4O
MolWeight406.1
TPSA55.34
logP3.59
QED0.49
SAscore3.47
Similarity0.73
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NCC(O)=NC2=O
C20H14ClFN4O2
MolWeight396.08
TPSA79.84
logP3.02
QED0.68
SAscore3.42
Similarity0.73
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)325.77
???
Molecular Refractivity (MR)89.054
???
Volume270
???
Density1.207
???
pKa6.464
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot1
???
nRing4
???
MaxRing14
???
nHet5
???
fChar0
???
nRig22
???
Flexibility0.045
???
Stereo Centers0
???
TPSA30.18
???
logS-5.325
???
logP4.324
???
Medicinal Chemistry
QED0.655
???
SAscore2.569
???
SCscore4.192
???
Fsp30.111
???
NPscore-0.604
???
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 Permeability1.276
???
MDCK Permeability1.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.754%
???
VD1.777
???
BBB Penetration+++
???
Fu9.375%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL0.797
???
T1/20.084
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.446
???
IGC501.867
???
LC50FM6.404
???
LC50DM8.833
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???