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| SMILES: | O1C(CCO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)N |
| InChI: | InChI=1/C11H15N6O4/c12-8-5-9(16-11(13)15-8)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-19H,1-2H2,(H4,12,13,15,16)/q-1/t4-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=17.7657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.279 g/mol | logS: -1.55859 | SlogP: -1.474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18261 | Sterimol/B1: 2.22332 | Sterimol/B2: 3.41754 | Sterimol/B3: 5.59897 | |||
| Sterimol/B4: 6.64418 | Sterimol/L: 13.807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 506.644 | Positive charged surface: 365.316 | Negative charged surface: 141.328 | Volume: 248.5 | |||
| Hydrophobic surface: 179.341 | Hydrophilic surface: 327.303 | |||||
| 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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