2-amino-1-[(Z)-pyridin-4-ylmethylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C22H17N7OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-pyridin-4-ylmethylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-pyridin-4-ylmethylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C22H17N7OS |
| Smiles | Nc1c(C(NCc2cccs2)=O)c2nc3ccccc3nc2n1/N=C\c1ccncc1 |
| InChI | InChI=1S/C22H17N7OS/c23-20-18(22(30)25-13-15-4-3-11-31-15)19-21(28-17-6-2-1-5-16(17)27-19)29(20)26-12-14-7-9-24-10-8-14/h1-12H,13,23H2,(H,25,30) |
| InChIK | IVTWGJBKSVQXJI-UHFFFAOYSA-N |
| TotalMolweight | 427.491 |
| Molweight | 427.491 |
| MonoisotopicMass | 427.121528 |
| CLogP | 2.7375 |
| CLogS | -7.575 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 319.65 |
| Relative PSA | 0.34857 |
| PolarSurfaceArea | 139.32 |
| Druglikeness | 7.3235 |
| 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 | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-amino-1-[(Z)-pyridin-4-ylmethylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-pyridin-4-ylmethylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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