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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)cc1c(ncnc1N)c2 |
| InChI: | InChI=1/C14H14N5O4/c15-13-6-1-8-9(2-7(6)16-4-17-13)19(5-18-8)14-12(22)11(21)10(3-20)23-14/h1-2,4-5,10-12,14,20-21H,3H2,(H2,15,16,17)/q-1/t10-,11+,12+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.9726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.297 g/mol | logS: -2.11638 | SlogP: -0.2931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0613627 | Sterimol/B1: 2.61743 | Sterimol/B2: 3.71157 | Sterimol/B3: 3.94988 | |||
| Sterimol/B4: 5.74806 | Sterimol/L: 15.2245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.031 | Positive charged surface: 325.663 | Negative charged surface: 166.832 | Volume: 267.75 | |||
| Hydrophobic surface: 225.43 | Hydrophilic surface: 272.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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