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| SMILES: | O1C(COC(=O)CCCC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C15H20N5O5/c1-2-3-4-9(21)24-5-8-11(22)12(23)15(25-8)20-7-19-10-13(16)17-6-18-14(10)20/h6-8,11-12,15,22H,2-5H2,1H3,(H2,16,17,18)/q-1/t8-,11-,12+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.0381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.355 g/mol | logS: -2.88448 | SlogP: 0.2948 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0604952 | Sterimol/B1: 3.33002 | Sterimol/B2: 3.50798 | Sterimol/B3: 4.29729 | |||
| Sterimol/B4: 7.40717 | Sterimol/L: 18.4246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.735 | Positive charged surface: 437.049 | Negative charged surface: 177.687 | Volume: 311.25 | |||
| Hydrophobic surface: 313.371 | Hydrophilic surface: 301.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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