1-pyrrolidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
Formula:C15H15N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-pyrrolidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is a drug-like molecule.
| MolName | 1-pyrrolidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone |
| MolecularFormula | C15H15N5OS |
| Smiles | O=C(CSc1nnc(c(cccc2)c2[nH]2)c2n1)N1CCCC1 |
| InChI | InChI=1S/C15H15N5OS/c21-12(20-7-3-4-8-20)9-22-15-17-14-13(18-19-15)10-5-1-2-6-11(10)16-14/h1-2,5-6H,3-4,7-9H2,(H,16,17,19) |
| InChIK | OLJYHLQTPPWIAR-UHFFFAOYSA-N |
| TotalMolweight | 313.384 |
| Molweight | 313.384 |
| MonoisotopicMass | 313.09973 |
| CLogP | 1.9804 |
| CLogS | -3.567 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 229.15 |
| Relative PSA | 0.35339 |
| PolarSurfaceArea | 100.07 |
| Druglikeness | 4.1977 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 1-pyrrolidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone | 2 - 1-pyrrolidin-1-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
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