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| SMILES: | O1C(CO)C(O)C(O)C1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C15H20N5O8/c21-1-5-8(23)10(25)14(27-5)19-12-7-13(17-3-16-12)20(4-18-7)15-11(26)9(24)6(2-22)28-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,16,17,19)/q-1/t5-,6-,8+,9+,10+,11-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.57 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.352 g/mol | logS: -0.67437 | SlogP: -3.1776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652294 | Sterimol/B1: 2.52909 | Sterimol/B2: 4.0245 | Sterimol/B3: 4.06331 | |||
| Sterimol/B4: 7.41851 | Sterimol/L: 16.9395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.886 | Positive charged surface: 433.005 | Negative charged surface: 172.881 | Volume: 328.25 | |||
| Hydrophobic surface: 275.564 | Hydrophilic surface: 330.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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