3-(cyclohexylmethylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole
Formula:C16H17N4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(cyclohexylmethylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 3-(cyclohexylmethylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C16H17N4FS |
| Smiles | Fc(cc1)cc2c1[nH]c1nc(SCC3CCCCC3)nnc12 |
| InChI | InChI=1S/C16H17FN4S/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/h6-8,10H,1-5,9H2,(H,18,19,21) |
| InChIK | XRAJVZZKIAHABC-UHFFFAOYSA-N |
| TotalMolweight | 316.403 |
| Molweight | 316.403 |
| MonoisotopicMass | 316.115794 |
| CLogP | 3.6904 |
| CLogS | -5.416 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.71 |
| Relative PSA | 0.27551 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | -5.988 |
| 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 | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-(cyclohexylmethylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole | 2 - 3-(cyclohexylmethylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole
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