3-(3-cyclohexylpropylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole
Formula:C18H21N4FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(3-cyclohexylpropylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 3-(3-cyclohexylpropylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C18H21N4FS |
| Smiles | Fc(cc1)cc2c1[nH]c1nc(SCCCC3CCCCC3)nnc12 |
| InChI | InChI=1S/C18H21FN4S/c19-13-8-9-15-14(11-13)16-17(20-15)21-18(23-22-16)24-10-4-7-12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,20,21,23) |
| InChIK | MTRTVRSHTSPMJM-UHFFFAOYSA-N |
| TotalMolweight | 344.457 |
| Molweight | 344.457 |
| MonoisotopicMass | 344.147094 |
| CLogP | 4.5992 |
| CLogS | -5.956 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 261.23 |
| Relative PSA | 0.24649 |
| PolarSurfaceArea | 79.76 |
| Druglikeness | -6.2389 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-(3-cyclohexylpropylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole | 2 - 3-(3-cyclohexylpropylsulfanyl)-8-fluoro-5H-[1,2,4]triazino[5,6-b]indole
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