1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(pyrrolidin-1-ium-1-ylmethyl)triazole-4-carboxamide

Formula:C17H19N10O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(pyrrolidin-1-ium-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(pyrrolidin-1-ium-1-ylmethyl)triazole-4-carboxamide
MolecularFormula	C17H19N10O4
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c2cccc([N+]([O-])=O)c2)=O)c1C[NH+]1CCCC1
InChI	InChI=1S/C17H18N10O4/c18-15-16(23-31-22-15)26-13(10-25-6-1-2-7-25)14(20-24-26)17(28)21-19-9-11-4-3-5-12(8-11)27(29)30/h3-5,8-9H,1-2,6-7,10H2,(H2,18,22)(H,21,28)/p+1
InChIK	GAGIEGCLSFRYQE-UHFFFAOYSA-O
TotalMolweight	427.404
Molweight	427.404
MonoisotopicMass	427.159075
CLogP	0.4468
CLogS	-2.112
H Acceptors	14
H Donors	3
TotalSurfaceArea	332.51
Relative PSA	0.49367
PolarSurfaceArea	187.37
Druglikeness	-4.0101
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	7
Symmetricatoms	2
Amines	1
AlkylAmines	1
Aromatic Nitrogens	5
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(pyrrolidin-1-ium-1-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]-5-(pyrrolidin-1-ium-1-ylmethyl)triazole-4-carboxamide

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