2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H25N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H25N7O3 |
| Smiles | Nc1c(C(NCCC2=CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C26H25N7O3/c27-24-22(26(34)28-14-13-17-7-2-1-3-8-17)23-25(31-21-12-5-4-11-20(21)30-23)32(24)29-16-18-9-6-10-19(15-18)33(35)36/h4-7,9-12,15-16H,1-3,8,13-14,27H2,(H,28,34) |
| InChIK | CSZMWRNPJGQOCL-UHFFFAOYSA-N |
| TotalMolweight | 483.531 |
| Molweight | 483.531 |
| MonoisotopicMass | 483.201888 |
| CLogP | 3.6324 |
| CLogS | -9.129 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 368.87 |
| Relative PSA | 0.29959 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | -5.0318 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-[2-(cyclohexen-1-yl)ethyl]-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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