(3Z)-3-[(4-nitrophenyl)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2-one
Formula:C22H15N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3Z)-3-[(4-nitrophenyl)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2-one is a drug-like molecule.
| MolName | (3Z)-3-[(4-nitrophenyl)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2-one |
| MolecularFormula | C22H15N3O3 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(c2ccccc2)=Nc(cccc2)c2N2)\C2=O)cc1)=O |
| InChI | InChI=1S/C22H15N3O3/c26-22-18(14-15-10-12-17(13-11-15)25(27)28)21(16-6-2-1-3-7-16)23-19-8-4-5-9-20(19)24-22/h1-14H,(H,24,26) |
| InChIK | BBXOZMRQYIBWFH-UHFFFAOYSA-N |
| TotalMolweight | 369.379 |
| Molweight | 369.379 |
| MonoisotopicMass | 369.111342 |
| CLogP | 2.8525 |
| CLogS | -5.53 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 279.84 |
| Relative PSA | 0.23739 |
| PolarSurfaceArea | 87.28 |
| Druglikeness | -2.0298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (3Z)-3-[(4-nitrophenyl)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2-one | 2 - (3Z)-3-[(4-nitrophenyl)methylidene]-4-phenyl-1H-1,5-benzodiazepin-2-one
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