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| SMILES: | O1C(CO)C(O)C(O)C(Nc2ncnc3c2ccc(c3)C(=O)[O-])C1O |
| InChI: | InChI=1/C15H17N3O7/c19-4-9-11(20)12(21)10(15(24)25-9)18-13-7-2-1-6(14(22)23)3-8(7)16-5-17-13/h1-3,5,9-12,15,19-21,24H,4H2,(H,22,23)(H,16,17,18)/p-1/t9-,10-,11-,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0738 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.307 g/mol | logS: -1.83404 | SlogP: -2.7949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0396744 | Sterimol/B1: 2.73503 | Sterimol/B2: 2.80454 | Sterimol/B3: 3.70305 | |||
| Sterimol/B4: 6.59356 | Sterimol/L: 17.2868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.487 | Positive charged surface: 322.005 | Negative charged surface: 216.803 | Volume: 291.375 | |||
| Hydrophobic surface: 234.764 | Hydrophilic surface: 309.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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