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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1Nc1ccc(cc1)C |
| InChI: | InChI=1/C17H18N5O5/c1-8-2-4-9(5-3-8)20-17-21-11-14(18-7-19-15(11)26)22(17)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H,20,21)(H,18,19,26)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.2636 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -3.38223 | SlogP: 0.48352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602085 | Sterimol/B1: 3.54459 | Sterimol/B2: 3.61282 | Sterimol/B3: 6.43464 | |||
| Sterimol/B4: 6.75312 | Sterimol/L: 14.9368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.027 | Positive charged surface: 367.303 | Negative charged surface: 223.724 | Volume: 323.5 | |||
| Hydrophobic surface: 346.316 | Hydrophilic surface: 244.711 | |||||
| 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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