N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyrazine-2-carboxamide
Formula:C16H11N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyrazine-2-carboxamide is a drug-like molecule.
| MolName | N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyrazine-2-carboxamide |
| MolecularFormula | C16H11N5O4 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N/NC(c2nccnc2)=O)o1)=O |
| InChI | InChI=1S/C16H11N5O4/c22-16(14-10-17-7-8-18-14)20-19-9-13-5-6-15(25-13)11-1-3-12(4-2-11)21(23)24/h1-10H,(H,20,22) |
| InChIK | XMGHKYCENAYIQB-UHFFFAOYSA-N |
| TotalMolweight | 337.294 |
| Molweight | 337.294 |
| MonoisotopicMass | 337.081105 |
| CLogP | 1.2711 |
| CLogS | -4.075 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 257.63 |
| Relative PSA | 0.39778 |
| PolarSurfaceArea | 126.2 |
| Druglikeness | 1.38 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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