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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(C(C(=O)[O-])C)C(=O)[O-])c2nc 1 |
| InChI: | InChI=1/C15H18N5O8/c1-5(14(24)25)7(15(26)27)19-11-8-12(17-3-16-11)20(4-18-8)13-10(23)9(22)6(2-21)28-13/h3-7,9-10,13,21-22H,2H2,1H3,(H,24,25)(H,26,27)(H,16,17,19)/q-1/p-2/t5-,6+,7+,9-,10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.382 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.32 g/mol | logS: -1.70605 | SlogP: -4.1121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0647238 | Sterimol/B1: 2.40244 | Sterimol/B2: 3.64518 | Sterimol/B3: 5.6136 | |||
| Sterimol/B4: 5.93154 | Sterimol/L: 17.4697 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.191 | Positive charged surface: 348.447 | Negative charged surface: 240.743 | Volume: 317.625 | |||
| Hydrophobic surface: 231.37 | Hydrophilic surface: 357.821 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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