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| SMILES: | S(CCC(O)=O)CNc1ncnc2n(cnc12)C1OC2C(OP(OC2)(O)=O)C1O |
| InChI: | InChI=1/C14H18N5O8PS/c20-8(21)1-2-29-6-18-12-9-13(16-4-15-12)19(5-17-9)14-10(22)11-7(26-14)3-25-28(23,24)27-11/h4-5,7,10-11,14,22H,1-3,6H2,(H,20,21)(H,23,24)(H,15,16,18)/t7-,10-,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.6681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.365 g/mol | logS: -2.09754 | SlogP: -0.797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0444396 | Sterimol/B1: 2.46075 | Sterimol/B2: 2.58091 | Sterimol/B3: 5.03138 | |||
| Sterimol/B4: 8.09647 | Sterimol/L: 20.2204 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.381 | Positive charged surface: 438.962 | Negative charged surface: 221.419 | Volume: 346 | |||
| Hydrophobic surface: 264.368 | Hydrophilic surface: 396.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | 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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Ions/Tautomers related molecules
