2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H18N6OF2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H18N6OF2 |
| Smiles | Nc1c(C(NCc(cc2)ccc2F)=O)c2nc3ccccc3nc2n1/N=C\c(cc1)ccc1F |
| InChI | InChI=1S/C25H18F2N6O/c26-17-9-5-15(6-10-17)13-29-25(34)21-22-24(32-20-4-2-1-3-19(20)31-22)33(23(21)28)30-14-16-7-11-18(27)12-8-16/h1-12,14H,13,28H2,(H,29,34) |
| InChIK | TXTARDRSXMEWIZ-UHFFFAOYSA-N |
| TotalMolweight | 456.455 |
| Molweight | 456.455 |
| MonoisotopicMass | 456.151015 |
| CLogP | 4.0734 |
| CLogS | -8.988 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 337.65 |
| Relative PSA | 0.2372 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 4.6236 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-[(4-fluorophenyl)methyl]-1-[(Z)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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