3-benzylsulfanyl-8-bromo-5H-[1,2,4]triazino[5,6-b]indole
Formula:C16H11N4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzylsulfanyl-8-bromo-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 3-benzylsulfanyl-8-bromo-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C16H11N4BrS |
| Smiles | Brc(cc1)cc2c1[nH]c1nc(SCc3ccccc3)nnc12 |
| InChI | InChI=1S/C16H11BrN4S/c17-11-6-7-13-12(8-11)14-15(18-13)19-16(21-20-14)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19,21) |
| InChIK | MPDHQLMCPMMZSU-UHFFFAOYSA-N |
| TotalMolweight | 371.261 |
| Molweight | 371.261 |
| MonoisotopicMass | 369.988777 |
| CLogP | 3.9579 |
| CLogS | -5.959 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.95 |
| Relative PSA | 0.2706 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | -1.9375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-benzylsulfanyl-8-bromo-5H-[1,2,4]triazino[5,6-b]indole | 2 - 3-benzylsulfanyl-8-bromo-5H-[1,2,4]triazino[5,6-b]indole
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