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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)cnnc2N |
| InChI: | InChI=1/C10H12N5O4/c11-9-6-4(1-13-14-9)12-3-15(6)10-8(18)7(17)5(2-16)19-10/h1,3,5,7-8,10,16-17H,2H2,(H2,11,14)/q-1/t5-,7+,8-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.237 g/mol | logS: -0.10152 | SlogP: -1.4463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111233 | Sterimol/B1: 2.86161 | Sterimol/B2: 3.21386 | Sterimol/B3: 3.35379 | |||
| Sterimol/B4: 5.62367 | Sterimol/L: 12.7851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 422.831 | Positive charged surface: 279.48 | Negative charged surface: 143.35 | Volume: 219 | |||
| Hydrophobic surface: 185.137 | Hydrophilic surface: 237.694 | |||||
| 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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