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| SMILES: | P1(OC2C(O1)C(OC2CO)N1C=CC(=NC1=O)N)(=O)[O-] |
| InChI: | InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6+,7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=11.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.175 g/mol | logS: -0.62807 | SlogP: -2.8077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156147 | Sterimol/B1: 2.71406 | Sterimol/B2: 3.23748 | Sterimol/B3: 5.17039 | |||
| Sterimol/B4: 6.53519 | Sterimol/L: 12.632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.909 | Positive charged surface: 241.987 | Negative charged surface: 211.922 | Volume: 225.875 | |||
| Hydrophobic surface: 145.567 | Hydrophilic surface: 308.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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