Pangu Molecule Optimizer: C17H18N6

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.

N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

Optimized 10

N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

C17H18N6

MolWeight

306.16

TPSA

83.18

logP

2.98

QED

0.8

SAscore

3.4

Similarity

1.0

Cc1[nH]c(-c2ncnc3[nH]ccc23)nc1-c1cnn([C@H](CC#N)C2CCCC2)c1

C21H22N8

MolWeight

386.2

TPSA

111.86

logP

3.78

QED

0.53

SAscore

3.64

Similarity

0.78

N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cnc1=O

C18H18N6O

MolWeight

334.15

TPSA

100.25

logP

2.25

QED

0.79

SAscore

3.57

Similarity

0.76

N#CC[C@H](C1CCCC1)n1cc(-c2nccc(-c3ncnc4[nH]ccc34)n2)cn1

C21H20N8

MolWeight

384.18

TPSA

108.96

logP

3.75

QED

0.56

SAscore

3.54

Similarity

0.75

CCc1cc(-c2ncnc3[nH]ccc23)cn1[C@H](CC#N)C1CCCC1

C20H23N5

MolWeight

333.2

TPSA

70.29

logP

4.77

QED

0.74

SAscore

3.65

Similarity

0.7

N#CC[C@H](C1CCCC1)N1C=C(c2ncnc3[nH]ccc23)C1

C17H19N5

MolWeight

293.16

TPSA

68.6

logP

3.1

QED

0.94

SAscore

3.74

Similarity

0.69

N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]cc(C4CC4)c23)cn1

C20H22N6

MolWeight

346.19

TPSA

83.18

logP

3.95

QED

0.74

SAscore

3.55

Similarity

0.67

N#CC[C@H](C1CCCC1)n1cc(-c2cn(-c3ncnc4[nH]ccc34)cc2C(N)=O)cn1

C22H22N8O

MolWeight

414.19

TPSA

131.2

logP

3.14

QED

0.5

SAscore

3.73

Similarity

0.66

C15H18N6

MolWeight

282.16

TPSA

93.41

logP

2.5

QED

0.93

SAscore

3.44

Similarity

0.65

N#CC[C@H](C1CCCC1)n1cc(C2N=C(c3ncnc4[nH]ccc34)n3cccc32)cn1

C23H22N8

MolWeight

410.2

TPSA

100.47

logP

3.92

QED

0.54

SAscore

4.28

Similarity

0.65

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	306.37	???
Molecular Refractivity (MR)	86.335	???
Volume	279	???
Density	1.098	???
pKa	6.621	???
Check Acid	base	???
nHA	5	???
nHD	1	???
nRot	4	???
nRing	4	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	21	???
Flexibility	0.19	???
Stereo Centers	1	???
TPSA	83.18	???
logS	-5.022	???
logP	3.466	???
Medicinal Chemistry
QED	0.8	???
SAscore	3.4	???
SCscore	4.374	???
Fsp³	0.412	???
NPscore	-0.903	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Accepted	???
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	1.301	???
MDCK Permeability	1.9e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	89.536%	???
VD	1.893	???
BBB Penetration	---	???
Fu	25.436%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	++	???
Excretion
CL	1.712	???
T_1/2	0.291	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.482	???
IGC₅₀	2.068	???
LC₅₀FM	5.623	???
LC₅₀DM	10.518	???
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	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???