1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ium-1-ylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
Formula:C17H21N10O2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ium-1-ylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ium-1-ylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C17H21N10O2 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ncccc2)=O)c1C[NH+]1CCCCC1 |
| InChI | InChI=1S/C17H20N10O2/c18-15-16(24-29-23-15)27-13(11-26-8-4-1-5-9-26)14(21-25-27)17(28)22-20-10-12-6-2-3-7-19-12/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,18,23)(H,22,28)/p+1 |
| InChIK | BFLOCELDOUUNJA-UHFFFAOYSA-O |
| TotalMolweight | 397.422 |
| Molweight | 397.422 |
| MonoisotopicMass | 397.184895 |
| CLogP | -0.5513 |
| CLogS | -1.151 |
| H Acceptors | 12 |
| H Donors | 3 |
| TotalSurfaceArea | 321.36 |
| Relative PSA | 0.45027 |
| PolarSurfaceArea | 154.44 |
| Druglikeness | -1.2815 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 6 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ium-1-ylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ium-1-ylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off