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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NCC(=O)c2nc1 |
| InChI: | InChI=1/C11H13N4O6/c16-2-5-7(18)8(19)10(21-5)15-3-13-6-4(17)1-12-11(20)14-9(6)15/h3,5,7-8,10,16,18H,1-2H2,(H2,12,14,20)/q-1/t5-,7+,8+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=53.3754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.247 g/mol | logS: -0.48046 | SlogP: -1.6539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0520821 | Sterimol/B1: 2.23563 | Sterimol/B2: 2.75293 | Sterimol/B3: 3.27057 | |||
| Sterimol/B4: 6.72342 | Sterimol/L: 13.762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.757 | Positive charged surface: 301.013 | Negative charged surface: 160.744 | Volume: 237.625 | |||
| Hydrophobic surface: 208.184 | Hydrophilic surface: 253.573 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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