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N=CO
N=CO
Optimized 10
CC(O)=NOC=NOC=N
C4H7N3O3
MolWeight145.12
TPSA87.26
logP0.46
QED0.34
SAscore5.04
Similarity0.14
N=CON=Cn1cccc1O
C6H7N3O2
MolWeight153.14
TPSA70.6
logP0.61
QED0.38
SAscore4.55
Similarity0.12
N=CON=CON=C(O)C1CC1
C6H9N3O3
MolWeight171.16
TPSA87.26
logP0.85
QED0.36
SAscore4.66
Similarity0.11
N=CON=C1N=CC=C1[C@@H](N)O
C6H8N4O2
MolWeight168.16
TPSA104.05
logP-0.79
QED0.22
SAscore5.22
Similarity0.11
N=COOC1NC=CC(S)=C1O
C6H8N2O3S
MolWeight188.21
TPSA74.57
logP0.68
QED0.17
SAscore5.53
Similarity0.11
N=CON=c1occcc1C(=N)ON=CO
C8H8N4O4
MolWeight224.18
TPSA124.25
logP0.56
QED0.39
SAscore4.49
Similarity0.11
N=CON=Cc1cccc(C=NN=CO)c1
C10H10N4O2
MolWeight218.22
TPSA90.39
logP1.56
QED0.45
SAscore3.75
Similarity0.11
N=CON=C(O)c1cnc(N)c(F)c1
C7H7FN4O2
MolWeight198.16
TPSA104.58
logP0.65
QED0.38
SAscore3.69
Similarity0.1
N=CON=COC1=CC=N1
C5H5N3O2
MolWeight139.11
TPSA67.03
logP0.5
QED0.35
SAscore5.08
Similarity0.1
N=CON=CON=C(O)c1ccsc1
C7H7N3O3S
MolWeight213.22
TPSA87.26
logP1.55
QED0.44
SAscore4.32
Similarity0.1
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)45.04
???
Molecular Refractivity (MR)11.412
???
Volume44
???
Density1.024
???
pKa9.258
???
Check Acidacid
???
nHA1
???
nHD2
???
nRot0
???
nRing0
???
MaxRing0
???
nHet2
???
fChar0
???
nRig1
???
Flexibility0.0
???
Stereo Centers0
???
TPSA44.08
???
logS-0.138
???
logP0.151
???
Medicinal Chemistry
QED0.295
???
SAscore4.376
???
SCscore1.56
???
Fsp30.0
???
NPscore1.407
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.756
???
MDCK Permeability-5.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD0.812
???
BBB Penetration-
???
Fu90.804%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.188
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.54
???
IGC50-0.346
???
LC50FM3.004
???
LC50DM7.976
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???