2-amino-1-[(Z)-benzylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H19N6OF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-benzylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-benzylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H19N6OF |
| Smiles | Nc1c(C(NCc(cc2)ccc2F)=O)c2nc3ccccc3nc2n1/N=C\c1ccccc1 |
| InChI | InChI=1S/C25H19FN6O/c26-18-12-10-17(11-13-18)14-28-25(33)21-22-24(31-20-9-5-4-8-19(20)30-22)32(23(21)27)29-15-16-6-2-1-3-7-16/h1-13,15H,14,27H2,(H,28,33) |
| InChIK | LISFMWFGRRKUAE-UHFFFAOYSA-N |
| TotalMolweight | 438.465 |
| Molweight | 438.465 |
| MonoisotopicMass | 438.160437 |
| CLogP | 3.9726 |
| CLogS | -8.674 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 331.3 |
| Relative PSA | 0.24174 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 4.6236 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-1-[(Z)-benzylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-benzylideneamino]-N-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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