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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/p-2/t6-,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-16.2594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.184 g/mol | logS: -0.81165 | SlogP: -2.4269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0820464 | Sterimol/B1: 2.64526 | Sterimol/B2: 3.32362 | Sterimol/B3: 3.36252 | |||
| Sterimol/B4: 6.3021 | Sterimol/L: 13.8542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.272 | Positive charged surface: 239.511 | Negative charged surface: 222.76 | Volume: 226.125 | |||
| Hydrophobic surface: 181.213 | Hydrophilic surface: 281.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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