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| SMILES: | P(OCC1CC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/p-2/t5-,6+,8+,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=-2.00681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.236 g/mol | logS: -1.14803 | SlogP: -3.4381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0879676 | Sterimol/B1: 2.41306 | Sterimol/B2: 2.42238 | Sterimol/B3: 4.77934 | |||
| Sterimol/B4: 5.28975 | Sterimol/L: 16.4144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.141 | Positive charged surface: 304.242 | Negative charged surface: 199.899 | Volume: 265.875 | |||
| Hydrophobic surface: 168.822 | Hydrophilic surface: 335.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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