1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide
Formula:C21H18N10O5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-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)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide |
| MolecularFormula | C21H18N10O5 |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c(cc2)cc3c2OCO3)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C21H18N10O5/c22-18-20(29-36-28-18)31-14(9-24-13-4-2-1-3-12(13)19(23)32)17(26-30-31)21(33)27-25-8-11-5-6-15-16(7-11)35-10-34-15/h1-8,24H,9-10H2,(H2,22,28)(H2,23,32)(H,27,33) |
| InChIK | ULCBXBDTNZGXLL-UHFFFAOYSA-N |
| TotalMolweight | 490.439 |
| Molweight | 490.439 |
| MonoisotopicMass | 490.146165 |
| CLogP | 2.0132 |
| CLogS | -3.635 |
| H Acceptors | 15 |
| H Donors | 4 |
| TotalSurfaceArea | 360.71 |
| Relative PSA | 0.48768 |
| PolarSurfaceArea | 210.69 |
| Druglikeness | 2.6513 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(2-carbamoylanilino)methyl]triazole-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off