1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

Formula:C20H17N9O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
MolecularFormula	C20H17N9O4
Smiles	NC(COc1ccc(/C=N\NC(c2c(-c3ccccc3)n(-c3nonc3N)nn2)=O)cc1)=O
InChI	InChI=1S/C20H17N9O4/c21-15(30)11-32-14-8-6-12(7-9-14)10-23-25-20(31)16-17(13-4-2-1-3-5-13)29(28-24-16)19-18(22)26-33-27-19/h1-10H,11H2,(H2,21,30)(H2,22,26)(H,25,31)
InChIK	XYLPYCZPIXTMCO-UHFFFAOYSA-N
TotalMolweight	447.414
Molweight	447.414
MonoisotopicMass	447.140351
CLogP	2.1078
CLogS	-3.075
H Acceptors	13
H Donors	3
TotalSurfaceArea	338.99
Relative PSA	0.45562
PolarSurfaceArea	189.43
Druglikeness	2.23
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.54545
Fragments	1
Non HAtoms	33
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Symmetricatoms	4
Amides	1
Aromatic Nitrogens	5
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

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