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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(OCCCCCC)nc(N)c2nc1 |
| InChI: | InChI=1/C16H24N5O5/c1-2-3-4-5-6-25-16-19-13(17)10-14(20-16)21(8-18-10)15-12(24)11(23)9(7-22)26-15/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,17,19,20)/q-1/t9-,11-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=41.6891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.398 g/mol | logS: -3.76096 | SlogP: 0.5128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0262835 | Sterimol/B1: 3.60653 | Sterimol/B2: 3.64428 | Sterimol/B3: 4.37793 | |||
| Sterimol/B4: 7.67543 | Sterimol/L: 20.7342 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.91 | Positive charged surface: 480.68 | Negative charged surface: 170.23 | Volume: 336 | |||
| Hydrophobic surface: 371.379 | Hydrophilic surface: 279.531 | |||||
| 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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