2-amino-N-(thiophen-2-ylmethyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C21H16N6OS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(thiophen-2-ylmethyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(thiophen-2-ylmethyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C21H16N6OS2 |
| Smiles | Nc1c(C(NCc2cccs2)=O)c2nc3ccccc3nc2n1/N=C\c1cccs1 |
| InChI | InChI=1S/C21H16N6OS2/c22-19-17(21(28)23-11-13-5-3-9-29-13)18-20(26-16-8-2-1-7-15(16)25-18)27(19)24-12-14-6-4-10-30-14/h1-10,12H,11,22H2,(H,23,28) |
| InChIK | XEJNOXBSYQMWIE-UHFFFAOYSA-N |
| TotalMolweight | 432.531 |
| Molweight | 432.531 |
| MonoisotopicMass | 432.082699 |
| CLogP | 3.605 |
| CLogS | -8.38 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 316.83 |
| Relative PSA | 0.38131 |
| PolarSurfaceArea | 154.67 |
| Druglikeness | 7.3235 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-(thiophen-2-ylmethyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(thiophen-2-ylmethyl)-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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