N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
Formula:C16H12N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-pyrrol-1-ylbenzamide |
| MolecularFormula | C16H12N4O4 |
| Smiles | [O-][N+](c1ccc(/C=N/NC(c(cccc2)c2-n2cccc2)=O)o1)=O |
| InChI | InChI=1S/C16H12N4O4/c21-16(18-17-11-12-7-8-15(24-12)20(22)23)13-5-1-2-6-14(13)19-9-3-4-10-19/h1-11H,(H,18,21) |
| InChIK | ZFABSKIWHBYPGJ-UHFFFAOYSA-N |
| TotalMolweight | 324.295 |
| Molweight | 324.295 |
| MonoisotopicMass | 324.085856 |
| CLogP | 2.005 |
| CLogS | -6.701 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 249.31 |
| Relative PSA | 0.35061 |
| PolarSurfaceArea | 105.35 |
| Druglikeness | 3.5468 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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