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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O)(=O)CP(O)(O)=O |
| InChI: | InChI=1/C11H16N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/q-1/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=-54.2874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.223 g/mol | logS: 0.05162 | SlogP: -3.2418 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0792126 | Sterimol/B1: 2.45944 | Sterimol/B2: 4.58614 | Sterimol/B3: 5.64708 | |||
| Sterimol/B4: 6.23433 | Sterimol/L: 17.0527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.785 | Positive charged surface: 376.392 | Negative charged surface: 237.393 | Volume: 313.625 | |||
| Hydrophobic surface: 193.053 | Hydrophilic surface: 420.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | 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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