1-piperidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
Formula:C16H17N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-piperidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is a drug-like molecule.
| MolName | 1-piperidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone |
| MolecularFormula | C16H17N5OS |
| Smiles | O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)N1CCCCC1 |
| InChI | InChI=1S/C16H17N5OS/c22-13(21-8-4-1-5-9-21)10-23-16-18-15-14(19-20-16)11-6-2-3-7-12(11)17-15/h2-3,6-7H,1,4-5,8-10H2,(H,17,18,20) |
| InChIK | VWJGBMHODWNMKP-UHFFFAOYSA-N |
| TotalMolweight | 327.411 |
| Molweight | 327.411 |
| MonoisotopicMass | 327.11538 |
| CLogP | 2.3224 |
| CLogS | -3.837 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 242.91 |
| Relative PSA | 0.33337 |
| PolarSurfaceArea | 100.07 |
| Druglikeness | 2.1997 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 1-piperidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone | 2 - 1-piperidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
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