2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H21N6OBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H21N6OBr |
| Smiles | Nc1c(C(NC2CCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C23H21BrN6O/c24-15-7-5-6-14(12-15)13-26-30-21(25)19(23(31)27-16-8-1-2-9-16)20-22(30)29-18-11-4-3-10-17(18)28-20/h3-7,10-13,16H,1-2,8-9,25H2,(H,27,31) |
| InChIK | NHVSDOBGLMNTPY-UHFFFAOYSA-N |
| TotalMolweight | 477.365 |
| Molweight | 477.365 |
| MonoisotopicMass | 476.09602 |
| CLogP | 4.3926 |
| CLogS | -9.175 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 324.1 |
| Relative PSA | 0.24712 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 1.8061 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-cyclopentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
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