2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C27H23N7O3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C27H23N7O3 |
| Smiles | Nc1c(C(NCCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C27H23N7O3/c28-25-23(27(35)29-15-7-11-18-8-2-1-3-9-18)24-26(32-22-14-5-4-13-21(22)31-24)33(25)30-17-19-10-6-12-20(16-19)34(36)37/h1-6,8-10,12-14,16-17H,7,11,15,28H2,(H,29,35) |
| InChIK | HSUVMFRAYZHWBR-UHFFFAOYSA-N |
| TotalMolweight | 493.526 |
| Molweight | 493.526 |
| MonoisotopicMass | 493.186238 |
| CLogP | 3.8347 |
| CLogS | -9.202 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 376.14 |
| Relative PSA | 0.2938 |
| PolarSurfaceArea | 144.01 |
| Druglikeness | -1.3824 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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