2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C24H18N5O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C24H18N5O4Br |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CN(c(ccc(Br)c2)c2C(c2ccccc2)=NC2)C2=O)=O)c1)=O |
| InChI | InChI=1S/C24H18BrN5O4/c25-18-9-10-21-20(12-18)24(17-6-2-1-3-7-17)26-14-23(32)29(21)15-22(31)28-27-13-16-5-4-8-19(11-16)30(33)34/h1-13H,14-15H2,(H,28,31) |
| InChIK | GWPLMXUHSIJMHD-UHFFFAOYSA-N |
| TotalMolweight | 520.342 |
| Molweight | 520.342 |
| MonoisotopicMass | 519.054216 |
| CLogP | 3.3691 |
| CLogS | -7.097 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 354.09 |
| Relative PSA | 0.26697 |
| PolarSurfaceArea | 119.95 |
| Druglikeness | 0.33084 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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