1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,5-difluorophenyl)methylideneamino]triazole-4-carboxamide
Formula:C20H16N10O3F2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,5-difluorophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,5-difluorophenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C20H16N10O3F2 |
| Smiles | NC(c(cccc1)c1NCc1c(C(N/N=C\c(cc(cc2)F)c2F)=O)nnn1-c1nonc1N)=O |
| InChI | InChI=1S/C20H16F2N10O3/c21-11-5-6-13(22)10(7-11)8-26-28-20(34)16-15(32(31-27-16)19-17(23)29-35-30-19)9-25-14-4-2-1-3-12(14)18(24)33/h1-8,25H,9H2,(H2,23,29)(H2,24,33)(H,28,34) |
| InChIK | VGODBLPMSJSDEP-UHFFFAOYSA-N |
| TotalMolweight | 482.41 |
| Molweight | 482.41 |
| MonoisotopicMass | 482.137491 |
| CLogP | 2.1034 |
| CLogS | -3.552 |
| H Acceptors | 13 |
| H Donors | 4 |
| TotalSurfaceArea | 353.15 |
| Relative PSA | 0.44148 |
| PolarSurfaceArea | 192.23 |
| Druglikeness | 1.4143 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| 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)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,5-difluorophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,5-difluorophenyl)methylideneamino]triazole-4-carboxamide
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