Pangu Molecule Optimizer: C6H15N5

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.

CCCC/N=C(\N)N=C(N)N

$CCCC/N=C(\N)N=C(N)N$

Optimized 10

$CCCC/N=C(\N)N=C(N)C#N$

C7H13N5

MolWeight

167.12

TPSA

100.55

logP

0.79

QED

0.35

SAscore

3.38

Similarity

0.65

C10H22N8

MolWeight

254.2

TPSA

139.53

logP

0.36

QED

0.27

SAscore

3.6

Similarity

0.5

$CCCC/C=C(\N)N=C1CC1CCCC/N=C(\N)N=C(N)N$

C15H29N7

MolWeight

307.25

TPSA

141.16

logP

2.47

QED

0.29

SAscore

4.12

Similarity

0.45

$CCCC/N=C(\N)NCCCC/N=C(\N)N=C(N)c1cnc(N)s1$

C14H27N9S

MolWeight

353.21

TPSA

166.08

logP

1.1

QED

0.24

SAscore

3.26

Similarity

0.37

$CCCC/N=C(\N)N=C(N)NCCCC/N=C(\N)N=C1C=CN(C)C1$

C16H31N9

MolWeight

349.27

TPSA

142.77

logP

0.47

QED

0.28

SAscore

3.7

Similarity

0.36

$CCCC/N=C(\N)N=C(N)NCCCCN=c1cc[nH]cc1$

C15H27N7

MolWeight

305.23

TPSA

116.94

logP

1.6

QED

0.32

SAscore

3.46

Similarity

0.35

$CCCC/N=C(\N)NCCCC/N=C(\N)C1=C(N)N=C1N$

C13H26N8

MolWeight

294.23

TPSA

153.19

logP

0.66

QED

0.22

SAscore

3.33

Similarity

0.32

$CCCC/N=C(\N)NCCCC/N=C(\N)NCCCC/N=C(\N)N=C(N)N1NC(N)=N[C@H]1O$

C18H40N14O

MolWeight

468.35

TPSA

251.46

logP

-1.9

QED

0.08

SAscore

4.2

Similarity

0.27

$CCCC/N=C(\N)N=CCCCCC/N=C(\N)NCCCC/N=C(\N)N=c1cc[nH][nH]1$

C20H39N11

MolWeight

433.34

TPSA

183.47

logP

1.01

QED

0.15

SAscore

3.97

Similarity

0.26

$CCCC/N=C1/N=Cc2c(cnn2/N=C(\N)NCCC#N)CN1$

C14H21N9

MolWeight

315.19

TPSA

128.77

logP

0.18

QED

0.39

SAscore

4.18

Similarity

0.19

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	157.22	???
Molecular Refractivity (MR)	47.207	???
Volume	162	???
Density	0.97	???
pKa	11.282	???
Check Acid	base	???
nHA	1	???
nHD	3	???
nRot	3	???
nRing	0	???
MaxRing	0	???
nHet	5	???
fChar	0	???
nRig	2	???
Flexibility	1.5	???
Stereo Centers	0	???
TPSA	102.78	???
logS	-1.023	???
logP	-0.625	???
Medicinal Chemistry
QED	0.289	???
SAscore	2.784	???
SCscore	2.332	???
Fsp³	0.667	???
NPscore	0.563	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.215	???
MDCK Permeability	-3.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	--	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	10.317%	???
VD	1.454	???
BBB Penetration	--	???
Fu	93.216%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.914	???
T_1/2	0.0	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	-	???
AMES Toxicity	-	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	-	???
Eye Corrosion	--	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.111	???
IGC₅₀	-1.174	???
LC₅₀FM	3.627	???
LC₅₀DM	9.23	???
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	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+	???
HIV inhibitor	---	???