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| SMILES: | P(OC1CC(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(n2c3N=C(NC(=O)c3 nc2)N)CC1O)(=O)[O-] |
| InChI: | InChI=1/C20H25N10O10P/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(39-11)4-37-41(35,36)40-8-2-12(38-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,36)(H3,21,25,27,33)(H3,22,26,28,34)/p-1/t7-,8-,9-,10+,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-13.8457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 595.446 g/mol | logS: -2.95622 | SlogP: -3.9218 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108213 | Sterimol/B1: 3.45635 | Sterimol/B2: 4.93548 | Sterimol/B3: 6.79491 | |||
| Sterimol/B4: 7.46042 | Sterimol/L: 20.631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.17 | Positive charged surface: 565.599 | Negative charged surface: 281.572 | Volume: 465.25 | |||
| Hydrophobic surface: 307.932 | Hydrophilic surface: 539.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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