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| SMILES: | OC1C(O)CN(CC1O)c1nc2N(C=C(C(=O)[O-])C(=O)c2cc1)CC |
| InChI: | InChI=1/C16H19N3O6/c1-2-18-5-9(16(24)25)13(22)8-3-4-12(17-15(8)18)19-6-10(20)14(23)11(21)7-19/h3-5,10-11,14,20-21,23H,2,6-7H2,1H3,(H,24,25)/p-1/t10-,11+,14- |
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Potential Energy Epot(MMFF94)=71.1726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.335 g/mol | logS: -1.46471 | SlogP: -2.3593 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0543902 | Sterimol/B1: 2.44159 | Sterimol/B2: 2.5008 | Sterimol/B3: 4.28106 | |||
| Sterimol/B4: 7.8503 | Sterimol/L: 15.4397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.861 | Positive charged surface: 331.42 | Negative charged surface: 213.441 | Volume: 304.375 | |||
| Hydrophobic surface: 246.122 | Hydrophilic surface: 298.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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