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MolName : (E)-3-(1H-imidazol-5-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C16H17N7O3

Smiles : O=C(/C=C/c1cnc[nH]1)N1CC(COn2nnc3cccnc23)OCC1

InChI : InChI=1S/C16H17N7O3/c24-15(4-3-12-8-17-11-19-12)22-6-7-25-13(9-22)10-26-23-16-14(20-21-23)2-1-5-18-16/h1-5,8,11,13H,6-7,9-10H2,(H,17,19)/t13-/m1/s1

InChIK : HDHHPFSBDFXNBZ-CYBMUJFWSA-N

TotalMolweight : 355.357

Molweight : 355.357

MonoisotopicMass : 355.139288

CLogP : 0.3023

CLogS : -2.933

H Acceptors : 10

H Donors : 1

TotalSurfaceArea : 270.02

Relative PSA : 0.37527

PolarSurfaceArea : 111.05

Druglikeness : 0.008139

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.61538

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 14

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 6

BasicNitrogens : 1

StereoCon : racemate