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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC\C=C(/CCC=C(C)C)\C)c2nc1 |
| InChI: | InChI=1/C20H28N5O4/c1-12(2)5-4-6-13(3)7-8-21-18-15-19(23-10-22-18)25(11-24-15)20-17(28)16(27)14(9-26)29-20/h5,7,10-11,14,16-17,20,26-27H,4,6,8-9H2,1-3H3,(H,21,22,23)/q-1/b13-7+/t14-,16+,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.9201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.475 g/mol | logS: -4.12067 | SlogP: 2.0761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0520047 | Sterimol/B1: 2.6486 | Sterimol/B2: 3.32969 | Sterimol/B3: 5.72882 | |||
| Sterimol/B4: 8.6053 | Sterimol/L: 19.9841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.33 | Positive charged surface: 510.163 | Negative charged surface: 213.167 | Volume: 389.625 | |||
| Hydrophobic surface: 470.488 | Hydrophilic surface: 252.842 | |||||
| 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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