2-amino-N-(4-chlorophenyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C22H15N6OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(4-chlorophenyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(4-chlorophenyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C22H15N6OClS |
| Smiles | Nc1c(C(Nc(cc2)ccc2Cl)=O)c2nc3ccccc3nc2n1/N=C\c1cccs1 |
| InChI | InChI=1S/C22H15ClN6OS/c23-13-7-9-14(10-8-13)26-22(30)18-19-21(28-17-6-2-1-5-16(17)27-19)29(20(18)24)25-12-15-4-3-11-31-15/h1-12H,24H2,(H,26,30) |
| InChIK | ONUYUWSVNCCVTC-UHFFFAOYSA-N |
| TotalMolweight | 446.921 |
| Molweight | 446.921 |
| MonoisotopicMass | 446.071656 |
| CLogP | 4.635 |
| CLogS | -9.29 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 322.55 |
| Relative PSA | 0.31142 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | 7.0455 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-(4-chlorophenyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(4-chlorophenyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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