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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CC(CC(O)=O)C(=O)[O-] |
| InChI: | InChI=1/C15H17N4O8/c20-3-8-11(23)12(24)14(27-8)19-5-18-10-7(16-4-17-13(10)19)1-6(15(25)26)2-9(21)22/h4-6,8,11-12,14,20,23H,1-3H2,(H,21,22)(H,25,26)/q-1/p-1/t6-,8-,11+,12+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.5804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.313 g/mol | logS: -1.08054 | SlogP: -2.64523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808508 | Sterimol/B1: 2.42629 | Sterimol/B2: 3.44431 | Sterimol/B3: 4.89225 | |||
| Sterimol/B4: 6.75173 | Sterimol/L: 16.8557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.207 | Positive charged surface: 349.152 | Negative charged surface: 234.055 | Volume: 311.125 | |||
| Hydrophobic surface: 245.9 | Hydrophilic surface: 337.307 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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