2-[[1,8-diamino-5-cyano-6-(2,3-dihydroindol-1-yl)-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate
Formula:C19H16N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[1,8-diamino-5-cyano-6-(2,3-dihydroindol-1-yl)-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate is a drug-like molecule.
| MolName | 2-[[1,8-diamino-5-cyano-6-(2,3-dihydroindol-1-yl)-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate |
| MolecularFormula | C19H16N6O2S |
| Smiles | Nc(nc1N(CC2)c3c2cccc3)c2c(N)[nH+]c(SCC([O-])=O)cc2c1C#N |
| InChI | InChI=1S/C19H16N6O2S/c20-8-12-11-7-14(28-9-15(26)27)23-17(21)16(11)18(22)24-19(12)25-6-5-10-3-1-2-4-13(10)25/h1-4,7H,5-6,9H2,(H2,21,23)(H2,22,24)(H,26,27) |
| InChIK | MLYLQHGGQKNKFA-UHFFFAOYSA-N |
| TotalMolweight | 392.442 |
| Molweight | 392.442 |
| MonoisotopicMass | 392.105544 |
| CLogP | -0.5727 |
| CLogS | -6.855 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 273.77 |
| Relative PSA | 0.3778 |
| PolarSurfaceArea | 171.53 |
| Druglikeness | -2.1059 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[1,8-diamino-5-cyano-6-(2,3-dihydroindol-1-yl)-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate | 2 - 2-[[1,8-diamino-5-cyano-6-(2,3-dihydroindol-1-yl)-2,7-naphthyridin-2-ium-3-yl]sulfanyl]acetate
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