2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H21N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H21N7O3 |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C26H21N7O3/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/h1-12,15-16H,13-14,27H2,(H,28,34) |
| InChIK | BVZDTJNOBOANGM-UHFFFAOYSA-N |
| TotalMolweight | 479.499 |
| Molweight | 479.499 |
| MonoisotopicMass | 479.170588 |
| CLogP | 3.3803 |
| CLogS | -8.932 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 362.38 |
| Relative PSA | 0.30496 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | 0.92535 |
| 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 | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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