2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H17N7O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H17N7O3S |
| Smiles | Nc1c(C(NCc2cccs2)=O)c2nc3ccccc3nc2n1/N=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C23H17N7O3S/c24-21-19(23(31)25-13-16-7-4-10-34-16)20-22(28-18-9-2-1-8-17(18)27-20)29(21)26-12-14-5-3-6-15(11-14)30(32)33/h1-12H,13,24H2,(H,25,31) |
| InChIK | MJLAGZRZRWJBLU-UHFFFAOYSA-N |
| TotalMolweight | 471.5 |
| Molweight | 471.5 |
| MonoisotopicMass | 471.111358 |
| CLogP | 2.8168 |
| CLogS | -8.83 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 344.56 |
| Relative PSA | 0.37982 |
| PolarSurfaceArea | 172.25 |
| Druglikeness | 2.2784 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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