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| SMILES: | P(OCC1OC(n2c3ncnc(NCc4ccccc4)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/p-2/t11-,13+,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.1111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.333 g/mol | logS: -2.73678 | SlogP: -1.8054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452285 | Sterimol/B1: 3.46057 | Sterimol/B2: 3.80856 | Sterimol/B3: 4.46408 | |||
| Sterimol/B4: 7.49829 | Sterimol/L: 19.6495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.417 | Positive charged surface: 385.087 | Negative charged surface: 279.33 | Volume: 355.375 | |||
| Hydrophobic surface: 368.642 | Hydrophilic surface: 295.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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