2-[(6,8-dibromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
Formula:C21H13N5OBr2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(6,8-dibromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide is not a drug-like molecule.
| MolName | 2-[(6,8-dibromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide |
| MolecularFormula | C21H13N5OBr2S |
| Smiles | O=C(CSc1nc([nH]c(c2cc(Br)c3)c3Br)c2nn1)Nc1cccc2ccccc12 |
| InChI | InChI=1S/C21H13Br2N5OS/c22-12-8-14-18(15(23)9-12)25-20-19(14)27-28-21(26-20)30-10-17(29)24-16-7-3-5-11-4-1-2-6-13(11)16/h1-9H,10H2,(H,24,29)(H,25,26,28) |
| InChIK | QCDQANPCVHQZDL-UHFFFAOYSA-N |
| TotalMolweight | 543.242 |
| Molweight | 543.242 |
| MonoisotopicMass | 540.920752 |
| CLogP | 5.2764 |
| CLogS | -8.024 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 320.39 |
| Relative PSA | 0.27744 |
| PolarSurfaceArea | 108.86 |
| Druglikeness | -0.39314 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-[(6,8-dibromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide | 2 - 2-[(6,8-dibromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
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