8-fluoro-3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
Formula:C16H10N5O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
8-fluoro-3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is a drug-like molecule.
| MolName | 8-fluoro-3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole |
| MolecularFormula | C16H10N5O2FS |
| Smiles | [O-][N+](c1ccc(CSc2nnc(c(cc(cc3)F)c3[nH]3)c3n2)cc1)=O |
| InChI | InChI=1S/C16H10FN5O2S/c17-10-3-6-13-12(7-10)14-15(18-13)19-16(21-20-14)25-8-9-1-4-11(5-2-9)22(23)24/h1-7H,8H2,(H,18,19,21) |
| InChIK | AKAXKRANURJKGB-UHFFFAOYSA-N |
| TotalMolweight | 355.352 |
| Molweight | 355.352 |
| MonoisotopicMass | 355.053923 |
| CLogP | 2.4119 |
| CLogS | -5.899 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 249.34 |
| Relative PSA | 0.38024 |
| PolarSurfaceArea | 125.58 |
| Druglikeness | -6.7697 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 8-fluoro-3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole | 2 - 8-fluoro-3-[(4-nitrophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
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