2-amino-N-cyclopentyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C23H21N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-cyclopentyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-cyclopentyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C23H21N7O3 |
| Smiles | Nc1c(C(NC2CCCC2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C23H21N7O3/c24-21-19(23(31)26-15-7-1-2-8-15)20-22(28-18-11-4-3-10-17(18)27-20)29(21)25-13-14-6-5-9-16(12-14)30(32)33/h3-6,9-13,15H,1-2,7-8,24H2,(H,26,31) |
| InChIK | VFUQIYKEAGPVBL-UHFFFAOYSA-N |
| TotalMolweight | 443.466 |
| Molweight | 443.466 |
| MonoisotopicMass | 443.170588 |
| CLogP | 2.7458 |
| CLogS | -8.801 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 329.14 |
| Relative PSA | 0.33575 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | -1.476 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-N-cyclopentyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-cyclopentyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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