2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H18N6OBrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H18N6OBrF |
| Smiles | Nc1c(C(NCc(cc2)ccc2F)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C25H18BrFN6O/c26-17-5-3-4-16(12-17)14-30-33-23(28)21(25(34)29-13-15-8-10-18(27)11-9-15)22-24(33)32-20-7-2-1-6-19(20)31-22/h1-12,14H,13,28H2,(H,29,34) |
| InChIK | MVLUDAYDIFWONA-UHFFFAOYSA-N |
| TotalMolweight | 517.361 |
| Molweight | 517.361 |
| MonoisotopicMass | 516.070948 |
| CLogP | 4.6978 |
| CLogS | -9.508 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 349.93 |
| Relative PSA | 0.22887 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 2.8336 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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