N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]pyridine-4-carboxamide
Formula:C16H11N4O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]pyridine-4-carboxamide |
| MolecularFormula | C16H11N4O3Br |
| Smiles | N/C(/C1=Cc(cc(cc2)Br)c2OC1=O)=N/NC(c1ccncc1)=O |
| InChI | InChI=1S/C16H11BrN4O3/c17-11-1-2-13-10(7-11)8-12(16(23)24-13)14(18)20-21-15(22)9-3-5-19-6-4-9/h1-8H,(H2,18,20)(H,21,22) |
| InChIK | BJMVTVNCFLKTFH-UHFFFAOYSA-N |
| TotalMolweight | 387.192 |
| Molweight | 387.192 |
| MonoisotopicMass | 386.001452 |
| CLogP | 1.5965 |
| CLogS | -3.865 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 250.07 |
| Relative PSA | 0.34106 |
| PolarSurfaceArea | 106.67 |
| Druglikeness | 2.0172 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; acyl-hydrazone |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]pyridine-4-carboxamide | 2 - N-[(E)-[amino-(6-bromo-2-oxochromen-3-yl)methylidene]amino]pyridine-4-carboxamide
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