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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)=111.003 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: 0.0814263 | Sterimol/B1: 2.66161 | Sterimol/B2: 3.76091 | Sterimol/B3: 5.19988 | |||
| Sterimol/B4: 6.6998 | Sterimol/L: 15.7299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.83 | Positive charged surface: 341.634 | Negative charged surface: 243.196 | Volume: 318.5 | |||
| Hydrophobic surface: 231.971 | Hydrophilic surface: 352.859 | |||||
| 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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