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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.407 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: 0.073897 | Sterimol/B1: 1.97756 | Sterimol/B2: 3.66837 | Sterimol/B3: 6.19805 | |||
| Sterimol/B4: 8.06065 | Sterimol/L: 19.3518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.741 | Positive charged surface: 425.874 | Negative charged surface: 283.868 | Volume: 388.375 | |||
| Hydrophobic surface: 445.848 | Hydrophilic surface: 263.893 | |||||
| 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.