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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1 |
| InChI: | InChI=1/C18H18N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-25H,6H2,1H3,(H,19,20,22,27)/q-1/t11-,13+,14+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.3622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.371 g/mol | logS: -3.33369 | SlogP: 0.2324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0282678 | Sterimol/B1: 2.35216 | Sterimol/B2: 3.29934 | Sterimol/B3: 4.05612 | |||
| Sterimol/B4: 8.50784 | Sterimol/L: 19.1669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.617 | Positive charged surface: 440.592 | Negative charged surface: 203.025 | Volume: 346.75 | |||
| Hydrophobic surface: 396.838 | Hydrophilic surface: 246.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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