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| SMILES: | O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C17H24N5O10/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)10(27)13(6(2-24)30-16)32-17-12(29)9(26)8(25)5(1-23)31-17/h3-6,8-13,16-17,23-27,29H,1-2H2,(H2,18,19,20)/q-1/t5-,6-,8+,9+,10-,11-,12+,13+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.404 g/mol | logS: -0.53889 | SlogP: -4.2612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106478 | Sterimol/B1: 2.32845 | Sterimol/B2: 2.92838 | Sterimol/B3: 6.2688 | |||
| Sterimol/B4: 7.16945 | Sterimol/L: 17.5254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.731 | Positive charged surface: 428.115 | Negative charged surface: 192.616 | Volume: 374.25 | |||
| Hydrophobic surface: 253.898 | Hydrophilic surface: 366.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 12 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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