4-amino-3,5,6-trichloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-2-carboxamide
Formula:C15H10N5O3Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
4-amino-3,5,6-trichloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-2-carboxamide is a drug-like molecule.
| MolName | 4-amino-3,5,6-trichloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-2-carboxamide |
| MolecularFormula | C15H10N5O3Cl3 |
| Smiles | Nc(c(Cl)c(C(N/N=C\C=C\c(cccc1)c1[N+]([O-])=O)=O)nc1Cl)c1Cl |
| InChI | InChI=1S/C15H10Cl3N5O3/c16-10-12(19)11(17)14(18)21-13(10)15(24)22-20-7-3-5-8-4-1-2-6-9(8)23(25)26/h1-7H,(H2,19,21)(H,22,24) |
| InChIK | SRFGACUJUYCIAY-UHFFFAOYSA-N |
| TotalMolweight | 414.635 |
| Molweight | 414.635 |
| MonoisotopicMass | 412.984921 |
| CLogP | 2.4191 |
| CLogS | -5.749 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 290.7 |
| Relative PSA | 0.31878 |
| PolarSurfaceArea | 126.19 |
| Druglikeness | -0.72261 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-amino-3,5,6-trichloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-2-carboxamide | 2 - 4-amino-3,5,6-trichloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridine-2-carboxamide
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