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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C(=O)[O-] |
| InChI: | InChI=1/C12H13N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-18H,2H2,(H,20,21)(H2,13,14,15)/q-1/p-1/t5-,7-,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.5454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.25 g/mol | logS: -1.60681 | SlogP: -2.4778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110815 | Sterimol/B1: 3.3904 | Sterimol/B2: 4.29259 | Sterimol/B3: 4.29589 | |||
| Sterimol/B4: 6.12606 | Sterimol/L: 13.6346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.786 | Positive charged surface: 279.056 | Negative charged surface: 195.027 | Volume: 244.75 | |||
| Hydrophobic surface: 145.725 | Hydrophilic surface: 334.061 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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