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Nc1nc(=O)c2ncn(COCCO)c2[nH]1
Nc1nc(=O)c2ncn(COCCO)c2[nH]1
Optimized 10
Nc1ccc2c(ncn2COCCO)c(=O)n1
C10H12N4O3
MolWeight236.09
TPSA103.26
logP-0.66
QED0.68
SAscore2.8
Similarity0.6
NC(=O)c1ccc2[nH]c3c(ncn3COCCO)c(=O)nc(N)[nH]c2c1
C15H17N7O4
MolWeight359.13
TPSA177.93
logP-0.53
QED0.38
SAscore3.21
Similarity0.59
Nc1nc(=O)c2ncn(COCCO)c2[nH]c(=NCC(F)F)c1=O
C12H14F2N6O4
MolWeight344.1
TPSA148.48
logP-0.86
QED0.52
SAscore3.66
Similarity0.59
Nc1nc(=O)c2ncn(-c3ncn(COCCO)c3COCC(F)(F)F)c2[nH]1
C14H16F3N7O4
MolWeight403.12
TPSA146.1
logP-0.03
QED0.44
SAscore3.37
Similarity0.54
Nc1nc(=O)c2ncn(CCCOc3ccccc3)c2[nH]1
C14H15N5O2
MolWeight285.12
TPSA98.82
logP1.21
QED0.69
SAscore2.23
Similarity0.49
Nc1nc(=O)c2ncn(COCCO)c2c2ccc(Cl)cc12
C14H13ClN4O3
MolWeight320.07
TPSA103.26
logP0.66
QED0.7
SAscore2.72
Similarity0.49
Nc1nc(=O)c2ncn(COCCO)c2c2nc(C3=CC3)sc12
C14H13N5O3S
MolWeight331.07
TPSA116.15
logP0.6
QED0.66
SAscore3.43
Similarity0.47
NC1=NC(=O)c2ncn(COCCO)c2NC=C1F
C10H12FN5O3
MolWeight269.09
TPSA114.76
logP-0.72
QED0.64
SAscore3.65
Similarity0.46
NC1=NC(=O)c2ncn(COCCO)c2CC1F
C10H13FN4O3
MolWeight256.1
TPSA102.73
logP-0.63
QED0.69
SAscore4.08
Similarity0.46
Nc1nc(-c2ccccc2Cl)c2c(ncn2COCCO)c(=O)n1
C15H14ClN5O3
MolWeight347.08
TPSA116.15
logP0.67
QED0.66
SAscore2.71
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)225.21
???
Molecular Refractivity (MR)55.599
???
Volume188
???
Density1.198
???
pKa7.282
???
Check Acidbase
???
nHA7
???
nHD3
???
nRot4
???
nRing2
???
MaxRing9
???
nHet8
???
fChar0
???
nRig11
???
Flexibility0.364
???
Stereo Centers0
???
TPSA119.05
???
logS-1.955
???
logP-1.332
???
Medicinal Chemistry
QED0.554
???
SAscore2.727
???
SCscore3.523
???
Fsp30.375
???
NPscore-0.276
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.046
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB17.023%
???
VD0.655
???
BBB Penetration-
???
Fu71.334%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.889
???
T1/20.066
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.182
???
IGC50-0.664
???
LC50FM2.651
???
LC50DM8.509
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???