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| SMILES: | P1(OC2C(OC(n3c4N=CNC(=O)c4nc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.13 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.185 g/mol | logS: -1.17039 | SlogP: -2.5463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0891287 | Sterimol/B1: 2.49795 | Sterimol/B2: 3.41239 | Sterimol/B3: 4.04602 | |||
| Sterimol/B4: 5.59263 | Sterimol/L: 15.118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.111 | Positive charged surface: 278.112 | Negative charged surface: 195.999 | Volume: 240.25 | |||
| Hydrophobic surface: 174.197 | Hydrophilic surface: 299.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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