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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NO)c2nc1 |
| InChI: | InChI=1/C10H12N5O5/c16-1-4-6(17)7(18)10(20-4)15-3-13-5-8(14-19)11-2-12-9(5)15/h2-4,6-7,10,16-17,19H,1H2,(H,11,12,14)/q-1/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.9961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.83759 | SlogP: -1.2274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104693 | Sterimol/B1: 2.41969 | Sterimol/B2: 2.94335 | Sterimol/B3: 4.91326 | |||
| Sterimol/B4: 5.38727 | Sterimol/L: 14.0318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 451.095 | Positive charged surface: 297.247 | Negative charged surface: 153.847 | Volume: 228.625 | |||
| Hydrophobic surface: 173.13 | Hydrophilic surface: 277.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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