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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1N1CCCCC1)CC |
| InChI: | InChI=1/C17H25N6O4/c1-2-10-19-14(18)11-15(20-10)23(16-13(26)12(25)9(8-24)27-16)17(21-11)22-6-4-3-5-7-22/h9,12-13,16,24-25H,2-8H2,1H3,(H2,18,19,20)/q-1/t9-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.8844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.425 g/mol | logS: -2.51156 | SlogP: 0.10637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136562 | Sterimol/B1: 3.01809 | Sterimol/B2: 5.8067 | Sterimol/B3: 6.23927 | |||
| Sterimol/B4: 6.79986 | Sterimol/L: 15.1832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.91 | Positive charged surface: 460.553 | Negative charged surface: 152.358 | Volume: 344.125 | |||
| Hydrophobic surface: 364.452 | Hydrophilic surface: 248.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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