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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCC)c2nc1 |
| InChI: | InChI=1/C14H20N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,15,16,17)/q-1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.2017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.345 g/mol | logS: -2.15398 | SlogP: 0.1835 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.038161 | Sterimol/B1: 3.16372 | Sterimol/B2: 3.68367 | Sterimol/B3: 3.71567 | |||
| Sterimol/B4: 6.34957 | Sterimol/L: 18.2279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.55 | Positive charged surface: 424.112 | Negative charged surface: 150.439 | Volume: 295.375 | |||
| Hydrophobic surface: 319.908 | Hydrophilic surface: 254.642 | |||||
| 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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