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

Formula:C15H16N10O5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.

MolName	3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
MolecularFormula	C15H16N10O5
Smiles	Nc1nonc1-n1nnc(CN2CCCC2)c1C(N/N=C\c1ccc([N+]([O-])=O)o1)=O
InChI	InChI=1S/C15H16N10O5/c16-13-14(21-30-20-13)24-12(10(18-22-24)8-23-5-1-2-6-23)15(26)19-17-7-9-3-4-11(29-9)25(27)28/h3-4,7H,1-2,5-6,8H2,(H2,16,20)(H,19,26)
InChIK	ZWKOERBPFZBUDD-UHFFFAOYSA-N
TotalMolweight	416.357
Molweight	416.357
MonoisotopicMass	416.130515
CLogP	-0.1447
CLogS	-2.319
H Acceptors	15
H Donors	2
TotalSurfaceArea	308.16
Relative PSA	0.5329
PolarSurfaceArea	199.31
Druglikeness	1.1681
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	15
Electronegative Atoms	15
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	7
Symmetricatoms	2
Amines	1
AlkylAmines	1
Aromatic Nitrogens	5
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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

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