2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(Z)-(2-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H19N6O3F
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(Z)-(2-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(Z)-(2-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H19N6O3F |
| Smiles | Nc1c(C(NCc(cc2)cc3c2OCO3)=O)c2nc3ccccc3nc2n1/N=C\c(cccc1)c1F |
| InChI | InChI=1S/C26H19FN6O3/c27-17-6-2-1-5-16(17)13-30-33-24(28)22(23-25(33)32-19-8-4-3-7-18(19)31-23)26(34)29-12-15-9-10-20-21(11-15)36-14-35-20/h1-11,13H,12,14,28H2,(H,29,34) |
| InChIK | OQSRYWMTOPQZSQ-UHFFFAOYSA-N |
| TotalMolweight | 482.474 |
| Molweight | 482.474 |
| MonoisotopicMass | 482.150267 |
| CLogP | 4.084 |
| CLogS | -9.385 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 351.56 |
| Relative PSA | 0.2847 |
| PolarSurfaceArea | 116.65 |
| Druglikeness | 4.5059 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(Z)-(2-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(Z)-(2-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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