2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C26H21N6OBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is not a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C26H21N6OBr |
| Smiles | Nc1c(C(NCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C26H21BrN6O/c27-19-10-6-9-18(15-19)16-30-33-24(28)22(26(34)29-14-13-17-7-2-1-3-8-17)23-25(33)32-21-12-5-4-11-20(21)31-23/h1-12,15-16H,13-14,28H2,(H,29,34) |
| InChIK | DOUXTPCCMHXXJO-UHFFFAOYSA-N |
| TotalMolweight | 513.398 |
| Molweight | 513.398 |
| MonoisotopicMass | 512.09602 |
| CLogP | 5.0271 |
| CLogS | -9.306 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 357.34 |
| Relative PSA | 0.22413 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | 4.2023 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-bromophenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
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