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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2c(C#N)c1OCC |
| InChI: | InChI=1/C14H16N5O5/c1-2-23-13-6(3-15)8-11(16)17-5-18-12(8)19(13)14-10(22)9(21)7(4-20)24-14/h5,7,9-10,14,20-21H,2,4H2,1H3,(H2,16,17,18)/q-1/t7-,9+,10-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.312 g/mol | logS: -2.41674 | SlogP: -0.570916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152643 | Sterimol/B1: 2.13084 | Sterimol/B2: 3.98474 | Sterimol/B3: 4.98097 | |||
| Sterimol/B4: 9.93696 | Sterimol/L: 13.5007 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.24 | Positive charged surface: 339.64 | Negative charged surface: 187.836 | Volume: 286.75 | |||
| Hydrophobic surface: 233.367 | Hydrophilic surface: 299.873 | |||||
| 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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