3-(4-chlorophenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:C18H12N7O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(4-chlorophenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is a drug-like molecule.
| MolName | 3-(4-chlorophenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine |
| MolecularFormula | C18H12N7O2Cl |
| Smiles | [O-][N+](c1c(/C=N\Nc2nn3c(-c(cc4)ccc4Cl)nnc3cc2)cccc1)=O |
| InChI | InChI=1S/C18H12ClN7O2/c19-14-7-5-12(6-8-14)18-23-22-17-10-9-16(24-25(17)18)21-20-11-13-3-1-2-4-15(13)26(27)28/h1-11H,(H,21,24) |
| InChIK | MAVVDWAVNSFRRH-UHFFFAOYSA-N |
| TotalMolweight | 393.793 |
| Molweight | 393.793 |
| MonoisotopicMass | 393.0741 |
| CLogP | 4.1286 |
| CLogS | -6.972 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 289.62 |
| Relative PSA | 0.32543 |
| PolarSurfaceArea | 113.29 |
| Druglikeness | -1.4724 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(4-chlorophenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | 2 - 3-(4-chlorophenyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
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