2-amino-N-(oxolan-2-ylmethyl)-1-[(Z)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C22H21N7O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-(oxolan-2-ylmethyl)-1-[(Z)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-(oxolan-2-ylmethyl)-1-[(Z)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C22H21N7O2 |
| Smiles | Nc1c(C(NCC2OCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1ncccc1 |
| InChI | InChI=1S/C22H21N7O2/c23-20-18(22(30)25-13-15-7-5-11-31-15)19-21(28-17-9-2-1-8-16(17)27-19)29(20)26-12-14-6-3-4-10-24-14/h1-4,6,8-10,12,15H,5,7,11,13,23H2,(H,25,30)/t15-/m1/s1 |
| InChIK | DYTGPNDYDRKHRT-OAHLLOKOSA-N |
| TotalMolweight | 415.456 |
| Molweight | 415.456 |
| MonoisotopicMass | 415.175673 |
| CLogP | 1.8066 |
| CLogS | -6.951 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.23 |
| Relative PSA | 0.32161 |
| PolarSurfaceArea | 120.31 |
| Druglikeness | 4.3354 |
| 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 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon | racemate |
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1 - 2-amino-N-(oxolan-2-ylmethyl)-1-[(Z)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-(oxolan-2-ylmethyl)-1-[(Z)-pyridin-2-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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