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| SMILES: | Clc1cc(NC(OCC2OC(n3c4N=CNC(=O)c4nc3)C3OC(OC23)(C)C)=O)ccc1 |
| InChI: | InChI=1/C20H20ClN5O6/c1-20(2)31-14-12(7-29-19(28)25-11-5-3-4-10(21)6-11)30-18(15(14)32-20)26-9-24-13-16(26)22-8-23-17(13)27/h3-6,8-9,12,14-15,18H,7H2,1-2H3,(H,25,28)(H,22,23,27)/t12-,14-,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.862 g/mol | logS: -5.17439 | SlogP: 2.7014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694661 | Sterimol/B1: 2.4325 | Sterimol/B2: 3.27751 | Sterimol/B3: 4.55296 | |||
| Sterimol/B4: 9.7076 | Sterimol/L: 19.1245 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.625 | Positive charged surface: 419.254 | Negative charged surface: 292.371 | Volume: 389.875 | |||
| Hydrophobic surface: 441.977 | Hydrophilic surface: 269.648 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.