1-(3,5-dichlorophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione
Formula:C15H10N4O5Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
1-(3,5-dichlorophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione is a drug-like molecule.
| MolName | 1-(3,5-dichlorophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione |
| MolecularFormula | C15H10N4O5Cl2 |
| Smiles | [O-][N+](c1ccc(/C=N\N(CC(N(C2)c3cc(Cl)cc(Cl)c3)=O)C2=O)o1)=O |
| InChI | InChI=1S/C15H10Cl2N4O5/c16-9-3-10(17)5-11(4-9)19-7-14(23)20(8-13(19)22)18-6-12-1-2-15(26-12)21(24)25/h1-6H,7-8H2 |
| InChIK | OCWBMVUXHZYAOF-UHFFFAOYSA-N |
| TotalMolweight | 397.173 |
| Molweight | 397.173 |
| MonoisotopicMass | 396.002825 |
| CLogP | 1.7942 |
| CLogS | -5.281 |
| H Acceptors | 9 |
| TotalSurfaceArea | 272.1 |
| Relative PSA | 0.32789 |
| PolarSurfaceArea | 111.94 |
| Druglikeness | 4.5604 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(3,5-dichlorophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione | 2 - 1-(3,5-dichlorophenyl)-4-[(Z)-(5-nitrofuran-2-yl)methylideneamino]piperazine-2,5-dione
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