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Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
Optimized 10
Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4c(=O)ccccc34)cc12
C19H13N7O
MolWeight355.12
TPSA114.85
logP2.18
QED0.5
SAscore2.79
Similarity0.78
Nc1nnc2[nH]nc(-c3c(-c4ccccc4)nn4ccccc34)cc1-2
C18H13N7
MolWeight327.12
TPSA97.78
logP3.48
QED0.52
SAscore2.66
Similarity0.74
Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4cc(C(=O)O)ccc34)cc12
C19H13N7O2
MolWeight371.11
TPSA135.08
logP2.12
QED0.44
SAscore2.83
Similarity0.72
Nc1nnc2[nH]nc(-c3c(-c4ccccc4)nn4ccccc34)c2n1
C17H12N8
MolWeight328.12
TPSA110.67
logP2.38
QED0.51
SAscore2.86
Similarity0.7
Nc1n[nH]c2nnc(-c3c(F)ccnc3-c3ccccc3)cc12
C16H11FN6
MolWeight306.1
TPSA93.37
logP2.58
QED0.59
SAscore2.75
Similarity0.66
Nc1n[nH]c2nnc(-c3cn(Cc4ccccc4)nc3-c3ccccc3)cc12
C21H17N7
MolWeight367.15
TPSA98.3
logP4.09
QED0.51
SAscore2.55
Similarity0.64
Cn1cc(-c2cc3c(N)n[nH]c3nn2)c(-c2ccccc2)n1
C15H13N7
MolWeight291.12
TPSA98.3
logP2.43
QED0.59
SAscore2.71
Similarity0.62
Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4c(=O)c3NN=C4c3ccccc3)cc12
C22H15N9O
MolWeight421.14
TPSA139.76
logP2.26
QED0.41
SAscore4.23
Similarity0.62
Nc1n[nH]c2nnc(-c3[nH]ccccnnc3-c3ccccc3)cc12
C17H14N8
MolWeight330.13
TPSA122.05
logP2.62
QED0.52
SAscore3.43
Similarity0.61
Nc1n[nH]c2nnc(-c3ccc(-c4ccccc4)c(-c4ccccc4)n3)cc12
C22H16N6
MolWeight364.14
TPSA93.37
logP4.35
QED0.5
SAscore2.48
Similarity0.6
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)327.35
???
Molecular Refractivity (MR)95.718
???
Volume278
???
Density1.178
???
pKa6.723
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot2
???
nRing5
???
MaxRing9
???
nHet7
???
fChar0
???
nRig26
???
Flexibility0.077
???
Stereo Centers0
???
TPSA97.78
???
logS-3.987
???
logP2.917
???
Medicinal Chemistry
QED0.519
???
SAscore2.72
???
SCscore4.274
???
Fsp30.0
???
NPscore-1.165
???
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 Permeability0.396
???
MDCK Permeability4.3e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.944%
???
VD3.031
???
BBB Penetration+
???
Fu5.476%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.502
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.25
???
IGC502.123
???
LC50FM5.335
???
LC50DM8.716
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???