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c1coc(CNc2ncnc3nc[nH]c23)c1
c1coc(CNc2ncnc3nc[nH]c23)c1
Optimized 10
c1coc(CNc2ncnc3ncn(-c4ncnc5nc[nH]c45)c23)c1
C15H11N9O
MolWeight333.11
TPSA123.23
logP1.61
QED0.51
SAscore3.06
Similarity0.6
c1coc(CNc2ncnc3c2C(c2nc[nH]n2)=N3)c1
C12H9N7O
MolWeight267.09
TPSA104.88
logP1.02
QED0.58
SAscore3.61
Similarity0.54
C1=CC(C2CC2)C=C(CNc2ncnc3nc[nH]c23)O1
C14H15N5O
MolWeight269.13
TPSA75.72
logP1.79
QED0.89
SAscore3.98
Similarity0.53
Cc1ccc(-c2nc(NCc3ccco3)c(-c3ncnc4nc[nH]c34)[nH]2)cn1
C19H16N8O
MolWeight372.14
TPSA121.2
logP2.75
QED0.43
SAscore3.01
Similarity0.52
Cc1ncoc1C=CNc1nnc(CNc2ncnc3nc[nH]c23)n1Cc1ccco1
C19H18N10O2
MolWeight418.16
TPSA148.4
logP1.93
QED0.34
SAscore3.53
Similarity0.49
c1coc(CNc2ncnc3ncn(-c4ccncnc[nH]c4)c23)c1
C16H14N8O
MolWeight334.13
TPSA110.34
logP1.52
QED0.59
SAscore3.57
Similarity0.48
c1cncnc(-c2nc3ncnc(NCc4ccco4)c3s2)c[nH]c1
C16H13N7OS
MolWeight351.09
TPSA105.41
logP2.65
QED0.58
SAscore3.54
Similarity0.46
CCc1[nH]cncncnc1C1=Nc2ncnc(NCc3ccco3)c21
C17H16N8O
MolWeight348.14
TPSA117.77
logP2.16
QED0.57
SAscore3.86
Similarity0.45
c1cc(NCc2cc(-c3ccoc3CNc3ncnc4nc[nH]c34)co2)ncn1
C19H16N8O2
MolWeight388.14
TPSA130.58
logP2.52
QED0.38
SAscore3.27
Similarity0.45
C1=CC(c2coc(CNc3ccoc3)c2)C(CNc2ncnc3nc[nH]c23)O1
C19H18N6O3
MolWeight378.14
TPSA114.03
logP2.66
QED0.45
SAscore4.36
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)215.22
???
Molecular Refractivity (MR)57.718
???
Volume182
???
Density1.183
???
pKa6.864
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot3
???
nRing3
???
MaxRing9
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nHet6
???
fChar0
???
nRig15
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Flexibility0.2
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Stereo Centers0
???
TPSA79.63
???
logS-3.382
???
logP1.558
???
Medicinal Chemistry
QED0.693
???
SAscore2.491
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SCscore3.14
???
Fsp30.1
???
NPscore-1.402
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
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GSK RuleAccepted
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Golden TriangleAccepted
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PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability0.879
???
MDCK Permeability-8.3e-06
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Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.637%
???
VD3.392
???
BBB Penetration+
???
Fu51.456%
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Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.29
???
T1/20.004
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion---
???
Eye Irritation++
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Environmental Toxicity
Bioconcentration Factors0.143
???
IGC500.128
???
LC50FM3.489
???
LC50DM10.364
???
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)
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Genotoxic Carcinogenicity Rule1 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule2 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???