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| SMILES: | O1C(CNC(=O)N(N=O)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H15N8O5/c1-19(18-24)12(23)14-2-5-7(21)8(22)11(25-5)20-4-17-6-9(13)15-3-16-10(6)20/h3-5,7-8,11,21H,2H2,1H3,(H,14,23)(H2,13,15,16)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.8819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.303 g/mol | logS: -1.68388 | SlogP: -1.1158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584673 | Sterimol/B1: 3.21025 | Sterimol/B2: 3.21921 | Sterimol/B3: 3.96159 | |||
| Sterimol/B4: 7.257 | Sterimol/L: 16.0327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.094 | Positive charged surface: 371.976 | Negative charged surface: 187.117 | Volume: 287.125 | |||
| Hydrophobic surface: 286.387 | Hydrophilic surface: 272.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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