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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N(CC)CC)c2nc1)N |
| InChI: | InChI=1/C14H21N6O4/c1-3-19(4-2)11-8-12(18-14(15)17-11)20(6-16-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-22H,3-5H2,1-2H3,(H2,15,17,18)/q-1/t7-,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.7978 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.36 g/mol | logS: -2.21777 | SlogP: -0.6001 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0611162 | Sterimol/B1: 2.51709 | Sterimol/B2: 4.85448 | Sterimol/B3: 5.35455 | |||
| Sterimol/B4: 5.60245 | Sterimol/L: 15.608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.27 | Positive charged surface: 426.228 | Negative charged surface: 135.042 | Volume: 303.125 | |||
| Hydrophobic surface: 291.592 | Hydrophilic surface: 269.678 | |||||
| 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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