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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)CNC(=O)c2nc1 |
| InChI: | InChI=1/C11H13N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-6-9(15)14-5(17)1-12-10(6)20/h3-4,7-8,11,16,18H,1-2H2,(H,12,20)(H,14,17)/q-1/t4-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.9796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.247 g/mol | logS: -0.48046 | SlogP: -2.2898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0626857 | Sterimol/B1: 2.25682 | Sterimol/B2: 2.91289 | Sterimol/B3: 3.14651 | |||
| Sterimol/B4: 6.65528 | Sterimol/L: 13.1134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 463.06 | Positive charged surface: 295.715 | Negative charged surface: 167.345 | Volume: 237.875 | |||
| Hydrophobic surface: 192.13 | Hydrophilic surface: 270.93 | |||||
| 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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