4-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5,6-trichloropyridine-2-carboxamide
Formula:C14H9N4O3Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
4-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5,6-trichloropyridine-2-carboxamide is a drug-like molecule.
| MolName | 4-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5,6-trichloropyridine-2-carboxamide |
| MolecularFormula | C14H9N4O3Cl3 |
| Smiles | Nc(c(Cl)c(C(N/N=C\c(cc1)cc2c1OCO2)=O)nc1Cl)c1Cl |
| InChI | InChI=1S/C14H9Cl3N4O3/c15-9-11(18)10(16)13(17)20-12(9)14(22)21-19-4-6-1-2-7-8(3-6)24-5-23-7/h1-4H,5H2,(H2,18,20)(H,21,22) |
| InChIK | DLNHSKONMCEPIP-UHFFFAOYSA-N |
| TotalMolweight | 387.609 |
| Molweight | 387.609 |
| MonoisotopicMass | 385.974022 |
| CLogP | 3.6042 |
| CLogS | -5.708 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 260.79 |
| Relative PSA | 0.31539 |
| PolarSurfaceArea | 98.83 |
| Druglikeness | 4.2123 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5,6-trichloropyridine-2-carboxamide | 2 - 4-amino-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,5,6-trichloropyridine-2-carboxamide
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