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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCCCC)c2nc1 |
| InChI: | InChI=1/C15H22N5O4/c1-2-3-4-5-16-13-10-14(18-7-17-13)20(8-19-10)15-12(23)11(22)9(6-21)24-15/h7-9,11-12,15,21-22H,2-6H2,1H3,(H,16,17,18)/q-1/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.0151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.372 g/mol | logS: -2.6692 | SlogP: 0.5736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315826 | Sterimol/B1: 3.55432 | Sterimol/B2: 3.83774 | Sterimol/B3: 3.8492 | |||
| Sterimol/B4: 5.73603 | Sterimol/L: 19.3606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.727 | Positive charged surface: 452.633 | Negative charged surface: 150.094 | Volume: 312.5 | |||
| Hydrophobic surface: 350.801 | Hydrophilic surface: 251.926 | |||||
| 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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