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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)-c1ccc(OC)cc1 |
| InChI: | InChI=1/C17H18N5O5/c1-26-9-4-2-8(3-5-9)15-20-14(18)11-16(21-15)22(7-19-11)17-13(25)12(24)10(6-23)27-17/h2-5,7,10,12-13,17,23-24H,6H2,1H3,(H2,18,20,21)/q-1/t10-,12+,13+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.1727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -3.77024 | SlogP: 0.2293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377932 | Sterimol/B1: 1.969 | Sterimol/B2: 3.36801 | Sterimol/B3: 4.29375 | |||
| Sterimol/B4: 9.56193 | Sterimol/L: 17.2333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.624 | Positive charged surface: 415.326 | Negative charged surface: 179.604 | Volume: 326.125 | |||
| Hydrophobic surface: 363.717 | Hydrophilic surface: 236.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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