8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
Formula:C16H18N5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C16H18N5FS |
| Smiles | Fc(cc1)cc2c1[nH]c1nc(SCCN3CCCCC3)nnc12 |
| InChI | InChI=1S/C16H18FN5S/c17-11-4-5-13-12(10-11)14-15(18-13)19-16(21-20-14)23-9-8-22-6-2-1-3-7-22/h4-5,10H,1-3,6-9H2,(H,18,19,21) |
| InChIK | QQNMPSWEEDDELQ-UHFFFAOYSA-N |
| TotalMolweight | 331.418 |
| Molweight | 331.418 |
| MonoisotopicMass | 331.126693 |
| CLogP | 2.7728 |
| CLogS | -4.169 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 245.27 |
| Relative PSA | 0.277 |
| PolarSurfaceArea | 83 |
| Druglikeness | 0.25055 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole | 2 - 8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
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