2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H21N6O2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H21N6O2Br |
| Smiles | Nc1c(C(NC[C@@H]2OCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C23H21BrN6O2/c24-15-6-3-5-14(11-15)12-27-30-21(25)19(23(31)26-13-16-7-4-10-32-16)20-22(30)29-18-9-2-1-8-17(18)28-20/h1-3,5-6,8-9,11-12,16H,4,7,10,13,25H2,(H,26,31)/t16-/m1/s1 |
| InChIK | ZZTWSUOFRFMAJS-MRXNPFEDSA-N |
| TotalMolweight | 493.364 |
| Molweight | 493.364 |
| MonoisotopicMass | 492.090935 |
| CLogP | 3.4787 |
| CLogS | -8.556 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 334.1 |
| Relative PSA | 0.26965 |
| PolarSurfaceArea | 107.42 |
| Druglikeness | 2.5454 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| 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 | 3 |
| StereoCon | this enantiomer |
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1 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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