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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2[O-])CO1)(OCC)=O |
| InChI: | InChI=1/C12H15N5O6P/c1-2-20-24(19)21-3-6-9(23-24)8(18)12(22-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12H,2-3H2,1H3,(H2,13,14,15)/q-1/t6-,8+,9-,12-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.6365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.255 g/mol | logS: -2.19073 | SlogP: -0.3097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427976 | Sterimol/B1: 3.81593 | Sterimol/B2: 4.19622 | Sterimol/B3: 4.50516 | |||
| Sterimol/B4: 4.50642 | Sterimol/L: 18.6835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.989 | Positive charged surface: 379.282 | Negative charged surface: 179.707 | Volume: 284.375 | |||
| Hydrophobic surface: 270.592 | Hydrophilic surface: 288.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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