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[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)C1O
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)C1O
Optimized 10
[N-]=[N+]=N[C@@]1(CO)CC(F)C(O)[C@H](n2cc(F)c(Cl)nc2=O)O1
C10H10ClF2N5O4
MolWeight337.67
TPSA133.34
logP0.65
QED0.36
SAscore5.08
Similarity0.41
C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1c1ccccc1
C17H17N3O4
MolWeight327.34
TPSA110.6
logP-0.14
QED0.68
SAscore4.08
Similarity0.41
CCN(CO)[C@@]1(O)C(F)CCCC1n1ccc(N)nc1=O
C13H21FN4O3
MolWeight300.33
TPSA104.61
logP-0.15
QED0.67
SAscore4.43
Similarity0.37
CCn1nc(O)cc1[C@H]1C[C@@H](F)[C@H](n2ccc(N)nc2=O)O1
C13H16FN5O3
MolWeight309.3
TPSA108.19
logP0.75
QED0.87
SAscore4.38
Similarity0.37
NC[C@@]1(CO)C([N+](=O)[O-])=CC=C(F)C1n1ccc(N)nc1=O
C12H14FN5O4
MolWeight311.27
TPSA150.3
logP-0.67
QED0.49
SAscore4.49
Similarity0.33
[N-]=[N+]=N[C@]1(CO)CNC(N)C(F)C(=O)N1c1cccs1
C10H13FN6O2S
MolWeight300.32
TPSA127.35
logP0.31
QED0.42
SAscore5.15
Similarity0.3
CC1C(O)[C@H](NC(=O)Cn2ccc(N)c2)C[C@@]1(CO)N=[N+]=[N-]
C13H20N6O3
MolWeight308.34
TPSA149.27
logP-0.0
QED0.34
SAscore4.85
Similarity0.3
Cn1ccc(NC[C@@H]2O[C@@](CO)(N=[N+]=[N-])CCC2O)n1
C11H18N6O3
MolWeight282.3
TPSA128.3
logP0.37
QED0.41
SAscore4.7
Similarity0.29
O=C(O)[C@]1(O)O[C@@H](n2ccc(O)nc2=O)C(O)C1N1CCCC1
C13H17N3O7
MolWeight327.29
TPSA145.35
logP-1.92
QED0.5
SAscore4.43
Similarity0.29
CN[C@]1(CO)OC(Oc2ccnc(N)c2)C(F)C(O)C1=CO
C13H18FN3O5
MolWeight315.3
TPSA130.09
logP-0.55
QED0.47
SAscore4.94
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)286.22
???
Molecular Refractivity (MR)62.897
???
Volume223
???
Density1.283
???
pKa7.767
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot3
???
nRing2
???
MaxRing6
???
nHet11
???
fChar0
???
nRig14
???
Flexibility0.214
???
Stereo Centers4
???
TPSA159.36
???
logS-2.091
???
logP-0.948
???
Medicinal Chemistry
QED0.369
???
SAscore4.583
???
SCscore4.091
???
Fsp30.556
???
NPscore0.896
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.064
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB17.559%
???
VD1.099
???
BBB Penetration++
???
Fu74.289%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.856
???
T1/20.497
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.322
???
IGC501.728
???
LC50FM4.206
???
LC50DM8.949
???
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 Rule8 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???