2-amino-1-[(Z)-(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H21N6OF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H21N6OF |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c(cccc1)c1F |
| InChI | InChI=1S/C26H21FN6O/c27-19-11-5-4-10-18(19)16-30-33-24(28)22(26(34)29-15-14-17-8-2-1-3-9-17)23-25(33)32-21-13-7-6-12-20(21)31-23/h1-13,16H,14-15,28H2,(H,29,34) |
| InChIK | WSIOVWKUHWVMJE-UHFFFAOYSA-N |
| TotalMolweight | 452.492 |
| Molweight | 452.492 |
| MonoisotopicMass | 452.176087 |
| CLogP | 4.4027 |
| CLogS | -8.786 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 345.06 |
| Relative PSA | 0.2321 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 4.6523 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(2-fluorophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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