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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C(OCc2ccccc2)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C17H20N5O7P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(27-6-10-4-2-1-3-5-10)13(23)11(29-17)7-28-30(24,25)26/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)(H2,24,25,26)/p-2/t11-,13-,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.6876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.333 g/mol | logS: -3.00638 | SlogP: -1.6108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0822326 | Sterimol/B1: 3.43822 | Sterimol/B2: 3.57373 | Sterimol/B3: 3.74423 | |||
| Sterimol/B4: 10.341 | Sterimol/L: 17.2974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.848 | Positive charged surface: 359.047 | Negative charged surface: 285.801 | Volume: 361.375 | |||
| Hydrophobic surface: 312.493 | Hydrophilic surface: 332.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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