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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.3145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.209 g/mol | logS: -1.29761 | SlogP: -3.0725 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070852 | Sterimol/B1: 2.42349 | Sterimol/B2: 3.16434 | Sterimol/B3: 4.7273 | |||
| Sterimol/B4: 6.15378 | Sterimol/L: 16.1046 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.993 | Positive charged surface: 316.97 | Negative charged surface: 206.023 | Volume: 250.5 | |||
| Hydrophobic surface: 169.473 | Hydrophilic surface: 353.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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