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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NO)c2cc1 |
| InChI: | InChI=1/C11H13N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(14-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-17,19H,3H2,(H,12,13,14)/q-1/t6-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.8448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.248 g/mol | logS: -1.18035 | SlogP: -0.6224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966991 | Sterimol/B1: 2.45918 | Sterimol/B2: 3.75986 | Sterimol/B3: 3.99358 | |||
| Sterimol/B4: 6.43367 | Sterimol/L: 14.6552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.286 | Positive charged surface: 277.145 | Negative charged surface: 176.214 | Volume: 235.25 | |||
| Hydrophobic surface: 182.043 | Hydrophilic surface: 276.243 | |||||
| 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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