1-(4-iodophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione
Formula:C15H11N4O5I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(4-iodophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione is a drug-like molecule.
| MolName | 1-(4-iodophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione |
| MolecularFormula | C15H11N4O5I |
| Smiles | [O-][N+](c1ccc(/C=N\N(CC(N(C2)c(cc3)ccc3I)=O)C2=O)o1)=O |
| InChI | InChI=1S/C15H11IN4O5/c16-10-1-3-11(4-2-10)18-8-14(22)19(9-13(18)21)17-7-12-5-6-15(25-12)20(23)24/h1-7H,8-9H2 |
| InChIK | WQZZGVUUNIKOEN-UHFFFAOYSA-N |
| TotalMolweight | 454.175 |
| Molweight | 454.175 |
| MonoisotopicMass | 453.977419 |
| CLogP | 1.0193 |
| CLogS | -4.825 |
| H Acceptors | 9 |
| TotalSurfaceArea | 267.54 |
| Relative PSA | 0.33348 |
| PolarSurfaceArea | 111.94 |
| Druglikeness | 4.8671 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-iodophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione | 2 - 1-(4-iodophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione
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