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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(OCCc3ccccc3)nc(N)c2nc1 |
| InChI: | InChI=1/C18H20N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-25H,6-8H2,(H2,19,21,22)/q-1/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.388 g/mol | logS: -3.51569 | SlogP: 0.17517 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044198 | Sterimol/B1: 3.87686 | Sterimol/B2: 4.01467 | Sterimol/B3: 4.62669 | |||
| Sterimol/B4: 6.03738 | Sterimol/L: 19.8716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.407 | Positive charged surface: 424.89 | Negative charged surface: 225.516 | Volume: 343 | |||
| Hydrophobic surface: 391.684 | Hydrophilic surface: 258.723 | |||||
| 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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