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O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
Optimized 10
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c(=O)c1=NC=CF
C11H6FN5O6
MolWeight323.03
TPSA164.36
logP0.5
QED0.61
SAscore3.5
Similarity0.72
CC(C)C(=O)N=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
C12H11N5O6
MolWeight321.07
TPSA164.36
logP1.29
QED0.63
SAscore3.17
Similarity0.65
Cc1cn(C2CC2)c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
C15H13N5O7
MolWeight375.08
TPSA174.0
logP0.67
QED0.46
SAscore3.2
Similarity0.62
O=c1[nH]c2cc(C3CC3)c([N+](=O)[O-])cc2[nH]c1=O
C11H9N3O4
MolWeight247.06
TPSA108.86
logP1.13
QED0.47
SAscore2.56
Similarity0.62
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1F
C9H4FN3O5
MolWeight253.01
TPSA119.14
logP1.75
QED0.64
SAscore2.56
Similarity0.6
O=c1cc2sc([nH]c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=O)c1[N+](=O)[O-]
C12H5N5O8S
MolWeight378.99
TPSA195.14
logP1.38
QED0.51
SAscore4.01
Similarity0.59
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=NCC1CCCC1
C14H15N5O5
MolWeight333.11
TPSA147.29
logP2.18
QED0.65
SAscore3.15
Similarity0.58
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=Nc1ccccc1
C14H9N5O5
MolWeight327.06
TPSA147.29
logP1.9
QED0.56
SAscore2.88
Similarity0.58
O=c1[nH]c2cc(C3CC3)c([N+](=O)[O-])cc2[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O
C17H12N6O8
MolWeight428.07
TPSA210.93
logP2.0
QED0.32
SAscore3.39
Similarity0.57
Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c(=O)c2ccc([N+](=O)[O-])cc21
C16H10N6O9
MolWeight430.05
TPSA217.14
logP0.78
QED0.34
SAscore3.21
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.14
???
Molecular Refractivity (MR)58.498
???
Volume184
???
Density1.37
???
pKa8.609
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot2
???
nRing2
???
MaxRing10
???
nHet10
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers0
???
TPSA152.0
???
logS-3.575
???
logP0.033
???
Medicinal Chemistry
QED0.437
???
SAscore2.555
???
SCscore1.88
???
Fsp30.0
???
NPscore-0.807
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.218
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB71.815%
???
VD0.526
???
BBB Penetration--
???
Fu58.638%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.601
???
T1/20.006
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.391
???
IGC500.667
???
LC50FM4.602
???
LC50DM8.445
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???