1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
Molecular Formula : C17H12N10O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName : 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide |
MolecularFormula : C17H12N10O4 |
Smiles : Nc1nonc1-n1nnc(C(N/N=C\c2ccncc2)=O)c1-c(cc1)ccc1[N+]([O-])=O |
InChI : InChI=1S/C17H12N10O4/c18-15-16(24-31-23-15)26-14(11-1-3-12(4-2-11)27(29)30)13(21-25-26)17(28)22-20-9-10-5-7-19-8-6-10/h1-9H,(H2,18,23)(H,22,28) |
InChIK : SJNVOGZCABNIGZ-UHFFFAOYSA-N |
TotalMolweight : 420.348 |
Molweight : 420.348 |
MonoisotopicMass : 420.1043 |
CLogP : 1.5231 |
CLogS : -2.871 |
H Acceptors : 14 |
H Donors : 2 |
TotalSurfaceArea : 311.39 |
Relative PSA : 0.50589 |
PolarSurfaceArea : 195.82 |
Druglikeness : -3.0921 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.51613 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 6 |
AcidicOxygens : 1 |
StereoCon : |