2-amino-N-cyclopentyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C21H20N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclopentyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-cyclopentyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C21H20N6OS |
| Smiles | Nc1c(C(NC2CCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccs1 |
| InChI | InChI=1S/C21H20N6OS/c22-19-17(21(28)24-13-6-1-2-7-13)18-20(26-16-10-4-3-9-15(16)25-18)27(19)23-12-14-8-5-11-29-14/h3-5,8-13H,1-2,6-7,22H2,(H,24,28) |
| InChIK | XXHCEYYQMUCZRR-UHFFFAOYSA-N |
| TotalMolweight | 404.497 |
| Molweight | 404.497 |
| MonoisotopicMass | 404.141929 |
| CLogP | 3.534 |
| CLogS | -8.351 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 301.41 |
| Relative PSA | 0.33327 |
| PolarSurfaceArea | 126.43 |
| Druglikeness | 4.9254 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-N-cyclopentyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclopentyl-1-[(Z)-thiophen-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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