Pangu Molecule Optimizer: C16H17F3N7O+

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#Cc1cnc(Nc2cc(NC[C@H]3C[NH2+]CCO3)c(C(F)(F)F)cn2)cn1

Optimized 10

COc1cnc(Nc2cc(NC[C@@H]3CN=C(C(F)(F)F)O3)c(C#N)cn2)cn1

C16H14F3N7O2

MolWeight

393.33

TPSA

117.34

logP

2.27

QED

0.77

SAscore

3.86

Similarity

0.51

N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)cc(F)ccccn2)cn1

C19H20FN7O

MolWeight

381.42

TPSA

107.78

logP

2.15

QED

0.72

SAscore

3.69

Similarity

0.47

Cn1c(Nc2cnc(C#N)cn2)cc(NC[C@H]2CCCCO2)c1-c1cncc(Cl)c1

C21H22ClN7O

MolWeight

423.91

TPSA

100.68

logP

4.13

QED

0.61

SAscore

3.64

Similarity

0.43

COc1cnc(NC(=O)c2c(NC[C@H]3CCCO3)c(F)cn2CC(F)(F)F)cn1

C17H19F4N5O3

MolWeight

417.36

TPSA

90.3

logP

2.83

QED

0.67

SAscore

3.55

Similarity

0.33

NC(=O)c1cn(-c2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)c3nccn23)nn1

C16H17F3N8O2

MolWeight

410.36

TPSA

124.39

logP

0.43

QED

0.56

SAscore

3.94

Similarity

0.31

C[C@@H](Nc1cc(Nc2nccnc2Cl)c(C(F)(F)F)cn1)C(=NC=O)PO[NH]

C14H13ClF3N7O2P

MolWeight

434.73

TPSA

125.19

logP

3.45

QED

0.28

SAscore

4.58

Similarity

0.31

Cc1sc(NC(=O)c2cnc(C#N)cn2)cc1NC[C@H]1C=CC[C@H]1C

C18H19N5OS

MolWeight

353.45

TPSA

90.7

logP

3.6

QED

0.8

SAscore

4.07

Similarity

0.3

N#Cc1cnc(C2=CC(NC[C@H]3CSCCS3(=O)=O)=C3N=CC=C23)cn1

C17H15N5O2S2

MolWeight

385.47

TPSA

108.1

logP

1.09

QED

0.83

SAscore

4.7

Similarity

0.28

N#Cc1cc2c(cn1)OC[C@@H]2NC1=CC(NCc2cncs2)=C(F)CCN1

C18H17FN6OS

MolWeight

384.44

TPSA

94.89

logP

2.24

QED

0.73

SAscore

4.33

Similarity

0.26

N#Cc1cnc(CN=c2nc([C@H]3CSC(=O)C3)c(Cl)ccc2F)cn1

C16H11ClFN5OS

MolWeight

375.82

TPSA

91.89

logP

2.38

QED

0.82

SAscore

4.24

Similarity

0.25

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	380.35	???
Molecular Refractivity (MR)	89.158	???
Volume	313	???
Density	1.215	???
pKa	7.972	???
Check Acid	acid	???
nHA	7	???
nHD	3	???
nRot	5	???
nRing	3	???
MaxRing	6	???
nHet	11	???
fChar	1	???
nRig	19	???
Flexibility	0.263	???
Stereo Centers	1	???
TPSA	112.36	???
logS	-3.199	???
logP	0.88	???
Medicinal Chemistry
QED	0.706	???
SAscore	4.202	???
SCscore	4.507	???
Fsp³	0.375	???
NPscore	-0.94	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.803	???
MDCK Permeability	1.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	62.000%	???
VD	1.468	???
BBB Penetration	---	???
Fu	49.999%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	0.884	???
T_1/2	0.925	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.252	???
IGC₅₀	1.163	???
LC₅₀FM	5.492	???
LC₅₀DM	7.895	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	3 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???