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O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
Optimized 10
O=C1CC(=O)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C1
C11H9N3O5
MolWeight263.05
TPSA106.02
logP0.38
QED0.35
SAscore3.38
Similarity0.71
O=C1CNC(=O)N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)CC1=O
C12H10N4O6
MolWeight306.06
TPSA135.12
logP-0.29
QED0.37
SAscore3.39
Similarity0.7
O=C1CN(/N=C/C=C/c2ccc(OC(F)(F)F)o2)C(=O)N1
C11H8F3N3O4
MolWeight303.05
TPSA84.14
logP1.28
QED0.68
SAscore3.4
Similarity0.61
O=C1CN(/N=C/C=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
C17H14N4O6
MolWeight370.09
TPSA127.28
logP1.88
QED0.34
SAscore3.02
Similarity0.59
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)CCS1
C11H11N3O4S
MolWeight281.05
TPSA88.95
logP0.88
QED0.47
SAscore3.53
Similarity0.57
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])cc2C(F)F)C(=O)N1
C13H10F2N4O4
MolWeight324.07
TPSA104.91
logP1.81
QED0.39
SAscore3.17
Similarity0.57
O=C1CN(/N=C/C=C/c2ccc(-c3ccccc3F)o2)C(=O)N1
C16H12FN3O3
MolWeight313.09
TPSA74.91
logP2.4
QED0.7
SAscore2.78
Similarity0.55
O=C1CN(/N=C/C=C/c2ccc(Oc3ccccc3)o2)C(=O)N1
C16H13N3O4
MolWeight311.09
TPSA84.14
logP2.25
QED0.68
SAscore2.91
Similarity0.54
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])cc2-c2ccco2)C(=O)N1
C16H12N4O5
MolWeight340.08
TPSA118.05
logP1.72
QED0.39
SAscore3.01
Similarity0.53
O=C1CN(/N=C/C=C/c2ccc(NC(=O)c3cccnc3)o2)C(=O)N1
C16H13N5O4
MolWeight339.1
TPSA116.9
logP0.65
QED0.63
SAscore3.04
Similarity0.52
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)264.2
???
Molecular Refractivity (MR)63.133
???
Volume213
???
Density1.24
???
pKa9.034
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot4
???
nRing2
???
MaxRing5
???
nHet9
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers0
???
TPSA118.05
???
logS-4.224
???
logP0.739
???
Medicinal Chemistry
QED0.372
???
SAscore3.159
???
SCscore3.099
???
Fsp30.1
???
NPscore-1.064
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.019
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB63.198%
???
VD0.575
???
BBB Penetration---
???
Fu62.627%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.58
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.665
???
IGC501.318
???
LC50FM4.739
???
LC50DM9.293
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule5 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???