1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide

Formula:C21H25N9O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
MolecularFormula	C21H25N9O2
Smiles	Nc1nonc1-n1nnc(C(N/N=C\C=C\c2ccccc2)=O)c1CN1CCCCCC1
InChI	InChI=1S/C21H25N9O2/c22-19-20(27-32-26-19)30-17(15-29-13-6-1-2-7-14-29)18(24-28-30)21(31)25-23-12-8-11-16-9-4-3-5-10-16/h3-5,8-12H,1-2,6-7,13-15H2,(H2,22,26)(H,25,31)
InChIK	KIZMKGDLYMEGTB-UHFFFAOYSA-N
TotalMolweight	435.49
Molweight	435.49
MonoisotopicMass	435.213121
CLogP	2.8656
CLogS	-2.484
H Acceptors	11
H Donors	2
TotalSurfaceArea	348.82
Relative PSA	0.34313
PolarSurfaceArea	140.35
Druglikeness	-1.0986
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	8
Symmetricatoms	5
Amines	1
AlkylAmines	1
Aromatic Nitrogens	5
BasicNitrogens	1
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide

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