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| SMILES: | O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C([O-])C1n1c2nc(nc(N)c2nc1 )N |
| InChI: | InChI=1/C17H25N6O10/c18-13-6-14(22-17(19)21-13)23(3-20-6)15-10(29)9(28)12(5(2-25)31-15)33-16-11(30)8(27)7(26)4(1-24)32-16/h3-5,7-12,15-16,24-28,30H,1-2H2,(H4,18,19,21,22)/q-1/t4-,5-,7+,8+,9-,10-,11+,12+,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.419 g/mol | logS: -0.86151 | SlogP: -4.679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0948032 | Sterimol/B1: 3.23868 | Sterimol/B2: 3.4152 | Sterimol/B3: 5.46645 | |||
| Sterimol/B4: 6.45512 | Sterimol/L: 18.1712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.747 | Positive charged surface: 474.135 | Negative charged surface: 201.612 | Volume: 385 | |||
| Hydrophobic surface: 233.047 | Hydrophilic surface: 442.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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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