2-amino-N-benzyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C25H19N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-N-benzyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-N-benzyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C25H19N7O3 |
| Smiles | Nc1c(C(NCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C25H19N7O3/c26-23-21(25(33)27-14-16-7-2-1-3-8-16)22-24(30-20-12-5-4-11-19(20)29-22)31(23)28-15-17-9-6-10-18(13-17)32(34)35/h1-13,15H,14,26H2,(H,27,33) |
| InChIK | DEHATSBCRRYZCB-UHFFFAOYSA-N |
| TotalMolweight | 465.472 |
| Molweight | 465.472 |
| MonoisotopicMass | 465.154938 |
| CLogP | 2.9502 |
| CLogS | -8.82 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 348.62 |
| Relative PSA | 0.31699 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | 0.87 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-N-benzyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-N-benzyl-1-[(Z)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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