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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(Nc3ccccc3)c2nc1 |
| InChI: | InChI=1/C16H16N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,17,18,20)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.5534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.335 g/mol | logS: -2.93364 | SlogP: 0.7151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031487 | Sterimol/B1: 3.36756 | Sterimol/B2: 3.74784 | Sterimol/B3: 4.0308 | |||
| Sterimol/B4: 5.33728 | Sterimol/L: 17.9655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.267 | Positive charged surface: 366.653 | Negative charged surface: 196.614 | Volume: 302.875 | |||
| Hydrophobic surface: 362.138 | Hydrophilic surface: 201.129 | |||||
| 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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