1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide

Formula:C20H18N10O3 Mutagenic:high Tumorigenic:low Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide
MolecularFormula	C20H18N10O3
Smiles	NC(c(cccc1)c1NCc1c(C(N/N=C\c2ccccc2)=O)nnn1-c1nonc1N)=O
InChI	InChI=1S/C20H18N10O3/c21-17-19(28-33-27-17)30-15(11-23-14-9-5-4-8-13(14)18(22)31)16(25-29-30)20(32)26-24-10-12-6-2-1-3-7-12/h1-10,23H,11H2,(H2,21,27)(H2,22,31)(H,26,32)
InChIK	PHKPLRJJXOTNDH-UHFFFAOYSA-N
TotalMolweight	446.43
Molweight	446.43
MonoisotopicMass	446.156335
CLogP	1.9018
CLogS	-2.924
H Acceptors	13
H Donors	4
TotalSurfaceArea	340.45
Relative PSA	0.45795
PolarSurfaceArea	192.23
Druglikeness	2.7543
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48485
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	1
Symmetricatoms	2
Amides	1
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	5
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide

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