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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
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
CNC(=O)N[C@@]1(CO)C[C@H](n2ccc(N)nc2=O)C1Br
C11H16BrN5O3
MolWeight346.19
TPSA122.27
logP-0.81
QED0.53
SAscore4.36
Similarity0.35
[N-]=[N+]=N[C@@]1(COc2ccc(N)nc2O)CC(O)[C@H](CO)O1
C11H15N5O5
MolWeight297.27
TPSA166.82
logP-0.1
QED0.33
SAscore4.74
Similarity0.33
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)O[C@H](Nc2cnc(N)nc2)C(=O)NC2=CC21
C11H12N8O3
MolWeight304.27
TPSA171.15
logP-0.54
QED0.33
SAscore4.91
Similarity0.32
C[C@H]1C(Br)[C@H](N2C=CC3=NC=CN=C2C3)O[C@@]1(CO)N=[N+]=[N-]
C13H15BrN6O2
MolWeight367.21
TPSA106.18
logP2.29
QED0.36
SAscore6.46
Similarity0.32
Cc1c(NCN2CC(O)CC(CO)(N=[N+]=[N-])C2F)ccnc1N
C13H20FN7O2
MolWeight325.35
TPSA143.4
logP0.74
QED0.27
SAscore4.85
Similarity0.3
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
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---
???