1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-anthracen-9-ylmethylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide

Formula:C26H26N9O2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-anthracen-9-ylmethylideneamino]-5-(piperidin-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)-anthracen-9-ylmethylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide
MolecularFormula	C26H26N9O2
Smiles	Nc1nonc1-n1nnc(C(N/N=C\c2c(cccc3)c3cc3ccccc23)=O)c1C[NH+]1CCCCC1
InChI	InChI=1S/C26H25N9O2/c27-24-25(32-37-31-24)35-22(16-34-12-6-1-7-13-34)23(29-33-35)26(36)30-28-15-21-19-10-4-2-8-17(19)14-18-9-3-5-11-20(18)21/h2-5,8-11,14-15H,1,6-7,12-13,16H2,(H2,27,31)(H,30,36)/p+1
InChIK	ZWHGHNBUKYLNFP-UHFFFAOYSA-O
TotalMolweight	496.553
Molweight	496.553
MonoisotopicMass	496.220946
CLogP	2.7844
CLogS	-5.134
H Acceptors	11
H Donors	3
TotalSurfaceArea	391.8
Relative PSA	0.34132
PolarSurfaceArea	141.55
Druglikeness	-1.2815
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.43243
Fragments	1
Non HAtoms	37
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	6
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	24
Sp3Atoms	7
Symmetricatoms	8
Amines	1
AlkylAmines	1
Aromatic Nitrogens	5
BasicNitrogens	1
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-anthracen-9-ylmethylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-anthracen-9-ylmethylideneamino]-5-(piperidin-1-ium-1-ylmethyl)triazole-4-carboxamide

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