(3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
Formula:C17H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione is a drug-like molecule.
| MolName | (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione |
| MolecularFormula | C17H12N4O4 |
| Smiles | [O-][N+](c1ccc(/C=C(\C(N/C2=C\c3ncccc3)=O)/NC2=O)cc1)=O |
| InChI | InChI=1S/C17H12N4O4/c22-16-14(9-11-4-6-13(7-5-11)21(24)25)19-17(23)15(20-16)10-12-3-1-2-8-18-12/h1-10H,(H,19,23)(H,20,22) |
| InChIK | HKGHKABBIZKCCM-UHFFFAOYSA-N |
| TotalMolweight | 336.306 |
| Molweight | 336.306 |
| MonoisotopicMass | 336.085856 |
| CLogP | 0.4041 |
| CLogS | -3.709 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 249.79 |
| Relative PSA | 0.36186 |
| PolarSurfaceArea | 116.91 |
| Druglikeness | -2.1178 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione | 2 - (3E,6Z)-3-[(4-nitrophenyl)methylidene]-6-(pyridin-2-ylmethylidene)piperazine-2,5-dione
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