Pangu Molecule Optimizer: C24H16N6

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1

Optimized 10

C(=Cc1nc2ccc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)cc2[nH]1)c1nc(-c2ccncc2)n[nH]1

C28H19N9

MolWeight

481.18

TPSA

124.71

logP

5.27

QED

0.3

SAscore

2.96

Similarity

0.73

c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4-c4ccncc4)cc3[nH]2)ccn1

C29H19N7

MolWeight

465.17

TPSA

96.03

logP

5.89

QED

0.32

SAscore

2.77

Similarity

0.69

OCCNc1nc2ccc(-c3ccc4nc(-c5ccncc5)[nH]c4c3)cc2[nH]1

C21H18N6O

MolWeight

370.15

TPSA

102.51

logP

3.0

QED

0.38

SAscore

2.5

Similarity

0.65

ONc1cc(-c2ccc3nc(-c4ccncc4)[nH]c3c2)ccc1N=Cc1ccncc1

C24H18N6O

MolWeight

406.15

TPSA

99.08

logP

4.6

QED

0.27

SAscore

2.75

Similarity

0.64

C(=Cc1cnc(-c2ccncc2)[nH]1)c1ccc2nc(-c3ccncc3)[nH]c2c1

C22H16N6

MolWeight

364.14

TPSA

83.14

logP

3.76

QED

0.49

SAscore

2.72

Similarity

0.61

NC1=C2NC(c3ccc4nc(-c5ccncc5)[nH]c4c3)=CC=C2N=C(c2ccncc2)N1

C24H18N8

MolWeight

418.17

TPSA

116.9

logP

2.62

QED

0.41

SAscore

3.28

Similarity

0.59

Cn1c(-c2ccncc2)nc2ccc(C3=c4cc5nc(-c6ccncc6)[nH]c5cc4=N3)cc21

C26H17N7

MolWeight

427.15

TPSA

84.64

logP

3.39

QED

0.47

SAscore

3.0

Similarity

0.58

c1cc(-c2nc3ccc(-c4cc5c6nc([nH]c6c4)CC5)cc3[nH]2)ccn1

C21H15N5

MolWeight

337.13

TPSA

70.25

logP

4.08

QED

0.51

SAscore

3.61

Similarity

0.56

c1cc(-c2nc3ccc(-c4cc5ccc6nc5-c4n[nH]6)cc3[nH]2)ccn1

C20H12N6

MolWeight

336.11

TPSA

83.14

logP

3.96

QED

0.5

SAscore

3.65

Similarity

0.54

O=C1C(c2ccncc2)=Nc2cc3[nH]c4c(ccc5nc(-c6ccncc6)[nH]c54)c3cc21

C25H14N6O

MolWeight

414.12

TPSA

99.68

logP

4.28

QED

0.42

SAscore

3.03

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	388.43	???
Molecular Refractivity (MR)	117.643	???
Volume	337	???
Density	1.153	???
pKa	5.221	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	3	???
nRing	6	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	32	???
Flexibility	0.094	???
Stereo Centers	0	???
TPSA	83.14	???
logS	-5.759	???
logP	5.23	???
Medicinal Chemistry
QED	0.435	???
SAscore	2.34	???
SCscore	3.49	???
Fsp³	0.0	???
NPscore	-0.599	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.964	???
MDCK Permeability	1.7e-05	???
Pgp-inhibitor	--	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	98.362%	???
VD	5.492	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	---	???
Excretion
CL	0.993	???
T_1/2	0.125	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	++	???
Environmental Toxicity
Bioconcentration Factors	1.66	???
IGC₅₀	2.451	???
LC₅₀FM	5.834	???
LC₅₀DM	7.408	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???