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Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1
Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]cnc3n2)c1
Optimized 10
Oc1ncnnc(-c2cccc(Br)c2)cc(NCc2ccncc2)[n+]2[nH]cnc12
C19H16BrN8O+
MolWeight451.06
TPSA116.6
logP1.53
QED0.41
SAscore3.82
Similarity0.7
Brc1cccc(-c2cc(NCc3ccncc3)c3[nH]cnc3n2)c1
C18H14BrN5
MolWeight379.04
TPSA66.49
logP3.92
QED0.55
SAscore2.45
Similarity0.67
O=C1CNCN1c1c(-c2cccc(Br)c2)cc(NCc2ccncc2)[n+]2[nH]cnc12
C21H19BrN7O+
MolWeight464.08
TPSA90.04
logP1.44
QED0.39
SAscore3.53
Similarity0.61
Brc1ccc2[nH]c3c(cc(NCc4ccncc4)[n+]4[nH]cnc34)c2c1
C18H14BrN6+
MolWeight393.05
TPSA73.49
logP2.62
QED0.41
SAscore3.27
Similarity0.58
N[n+]1[nH]c(NCc2ccncc2)cc1-c1cccc(Br)c1
C15H15BrN5+
MolWeight344.05
TPSA70.61
logP1.28
QED0.5
SAscore3.04
Similarity0.57
Brc1cccc(C2=NNC=NC(NCc3ccncc3)=C2)c1
C16H14BrN5
MolWeight355.04
TPSA61.67
logP2.62
QED0.89
SAscore3.14
Similarity0.56
Brc1cccc(C2C=C(NCc3ccncc3)[n+]3[nH]cnc32)c1
C17H15BrN5+
MolWeight368.05
TPSA57.48
logP1.2
QED0.7
SAscore3.83
Similarity0.56
Nc1[n+]#[n+]c(NCc2ccncc2)nc1-c1cccc(Br)c1
C15H13BrN6+2
MolWeight356.04
TPSA92.03
logP1.17
QED0.73
SAscore3.45
Similarity0.53
Brc1cccc(C2=NC(c3ccns3)c3nc[nH][n+]3C(NCc3ccncc3)=C2)c1
C21H17BrN7S+
MolWeight478.04
TPSA82.73
logP3.03
QED0.43
SAscore4.26
Similarity0.52
NC(=O)CNC1=NN=C(c2cccc(Br)c2)C=C(NCc2ccncc2)[n+]2[nH]cnc21
C20H19BrN9O+
MolWeight480.09
TPSA137.32
logP0.36
QED0.38
SAscore3.67
Similarity0.52
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)382.25
???
Molecular Refractivity (MR)94.242
???
Volume289
???
Density1.323
???
pKa5.693
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot4
???
nRing4
???
MaxRing9
???
nHet7
???
fChar1
???
nRig22
???
Flexibility0.182
???
Stereo Centers0
???
TPSA70.59
???
logS-4.317
???
logP2.98
???
Medicinal Chemistry
QED0.533
???
SAscore3.125
???
SCscore4.053
???
Fsp30.059
???
NPscore-0.951
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.592
???
MDCK Permeability5.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.444%
???
VD2.456
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL0.634
???
T1/20.014
???
Toxicity
hERG Blockers+
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.531
???
IGC502.229
???
LC50FM5.552
???
LC50DM8.346
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???