4-[2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
Formula:C15H16N5OBrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine is a drug-like molecule.
| MolName | 4-[2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine |
| MolecularFormula | C15H16N5OBrS |
| Smiles | Brc(cc1)cc2c1[nH]c1nc(SCCN3CCOCC3)nnc12 |
| InChI | InChI=1S/C15H16BrN5OS/c16-10-1-2-12-11(9-10)13-14(17-12)18-15(20-19-13)23-8-5-21-3-6-22-7-4-21/h1-2,9H,3-8H2,(H,17,18,20) |
| InChIK | IGKCHCRBHSDDCQ-UHFFFAOYSA-N |
| TotalMolweight | 394.296 |
| Molweight | 394.296 |
| MonoisotopicMass | 393.025891 |
| CLogP | 2.2332 |
| CLogS | -3.8 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 253.79 |
| Relative PSA | 0.3071 |
| PolarSurfaceArea | 92.23 |
| Druglikeness | 0.051322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 - 4-[2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine | 2 - 4-[2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
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