2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide
Formula:C18H12N8O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C18H12N8O4Cl2 |
| Smiles | Nc1nonc1-c1nc(cccc2)c2n1CC(N/N=C\c(c(Cl)c1)cc([N+]([O-])=O)c1Cl)=O |
| InChI | InChI=1S/C18H12Cl2N8O4/c19-10-6-11(20)14(28(30)31)5-9(10)7-22-24-15(29)8-27-13-4-2-1-3-12(13)23-18(27)16-17(21)26-32-25-16/h1-7H,8H2,(H2,21,26)(H,24,29) |
| InChIK | TVAGJCDUPSSQHY-UHFFFAOYSA-N |
| TotalMolweight | 475.251 |
| Molweight | 475.251 |
| MonoisotopicMass | 474.035856 |
| CLogP | 2.468 |
| CLogS | -5.675 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 333.31 |
| Relative PSA | 0.4068 |
| PolarSurfaceArea | 170.04 |
| Druglikeness | 1.6715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide | 2 - 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(2,4-dichloro-5-nitrophenyl)methylideneamino]acetamide
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