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| SMILES: | O1C(CO)C(O)C([NH3+])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+1/t4-,5-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.4673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.269 g/mol | logS: -0.83219 | SlogP: -2.6349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609432 | Sterimol/B1: 2.54949 | Sterimol/B2: 3.02557 | Sterimol/B3: 3.14918 | |||
| Sterimol/B4: 6.22433 | Sterimol/L: 13.2216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.78 | Positive charged surface: 365.053 | Negative charged surface: 85.727 | Volume: 230.875 | |||
| Hydrophobic surface: 167.861 | Hydrophilic surface: 282.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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