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| SMILES: | O1C(C(O)CO)C(O)C([NH3+])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H16N6O4/c12-5-7(20)8(4(19)1-18)21-11(5)17-3-16-6-9(13)14-2-15-10(6)17/h2-5,7-8,11,18-20H,1,12H2,(H2,13,14,15)/p+1/t4-,5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.9734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.295 g/mol | logS: -0.62965 | SlogP: -3.274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055542 | Sterimol/B1: 2.58142 | Sterimol/B2: 3.16631 | Sterimol/B3: 3.67319 | |||
| Sterimol/B4: 5.53316 | Sterimol/L: 15.0402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.309 | Positive charged surface: 390.475 | Negative charged surface: 93.8335 | Volume: 253.25 | |||
| Hydrophobic surface: 190.674 | Hydrophilic surface: 293.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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