2-amino-N-cyclohexyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C24H23N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclohexyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-cyclohexyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C24H23N7O3 |
| Smiles | Nc1c(C(NC2CCCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C24H23N7O3/c25-22-20(24(32)27-16-8-2-1-3-9-16)21-23(29-19-12-5-4-11-18(19)28-21)30(22)26-14-15-7-6-10-17(13-15)31(33)34/h4-7,10-14,16H,1-3,8-9,25H2,(H,27,32) |
| InChIK | CRAKZBOUIWFTFI-UHFFFAOYSA-N |
| TotalMolweight | 457.493 |
| Molweight | 457.493 |
| MonoisotopicMass | 457.186238 |
| CLogP | 3.0878 |
| CLogS | -9.071 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 342.9 |
| Relative PSA | 0.32228 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | -3.8276 |
| 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 | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-N-cyclohexyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclohexyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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