2-(5,6-diaminopyrimidin-4-yl)sulfanyl-5-nitrobenzonitrile
Formula:C11H8N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(5,6-diaminopyrimidin-4-yl)sulfanyl-5-nitrobenzonitrile is a drug-like molecule.
| MolName | 2-(5,6-diaminopyrimidin-4-yl)sulfanyl-5-nitrobenzonitrile |
| MolecularFormula | C11H8N6O2S |
| Smiles | Nc1c(N)ncnc1Sc(ccc([N+]([O-])=O)c1)c1C#N |
| InChI | InChI=1S/C11H8N6O2S/c12-4-6-3-7(17(18)19)1-2-8(6)20-11-9(13)10(14)15-5-16-11/h1-3,5H,13H2,(H2,14,15,16) |
| InChIK | LZGRDHBZKODSLR-UHFFFAOYSA-N |
| TotalMolweight | 288.291 |
| Molweight | 288.291 |
| MonoisotopicMass | 288.042944 |
| CLogP | -0.0743 |
| CLogS | -4.071 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 210.45 |
| Relative PSA | 0.54146 |
| PolarSurfaceArea | 172.73 |
| Druglikeness | -10.564 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 1,2-diamino-aryl |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(5,6-diaminopyrimidin-4-yl)sulfanyl-5-nitrobenzonitrile | 2 - 2-(5,6-diaminopyrimidin-4-yl)sulfanyl-5-nitrobenzonitrile
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