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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3O)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C14H18N5O8P/c1-2-3-7(20)17-11-8-12(16-5-15-11)19(14(22)18-8)13-9(21)10-6(26-13)4-25-28(23,24)27-10/h5-6,9-10,13,21H,2-4H2,1H3,(H,18,22)(H,23,24)(H,15,16,17,20)/p-1/t6-,9-,10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.96632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.291 g/mol | logS: -2.96369 | SlogP: -1.5621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0356997 | Sterimol/B1: 3.23546 | Sterimol/B2: 3.40547 | Sterimol/B3: 4.2731 | |||
| Sterimol/B4: 7.17509 | Sterimol/L: 20.3752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.358 | Positive charged surface: 401.374 | Negative charged surface: 219.984 | Volume: 323.625 | |||
| Hydrophobic surface: 254.131 | Hydrophilic surface: 367.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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