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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NN\C(=C\Oc1ccc(OC)cc1)\C |
| InChI: | InChI=1/C20H24N7O6/c1-10(8-32-12-5-3-11(31-2)4-6-12)25-26-20-24-14-17(21)22-9-23-18(14)27(20)19-16(30)15(29)13(7-28)33-19/h3-6,8-9,13,15-16,19,25,28-29H,7H2,1-2H3,(H,24,26)(H2,21,22,23)/q-1/b10-8-/t13-,15-,16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.5424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.455 g/mol | logS: -3.09717 | SlogP: 0.4191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.325601 | Sterimol/B1: 2.09153 | Sterimol/B2: 6.38136 | Sterimol/B3: 6.70644 | |||
| Sterimol/B4: 9.47722 | Sterimol/L: 15.418 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.716 | Positive charged surface: 488.264 | Negative charged surface: 210.452 | Volume: 406.75 | |||
| Hydrophobic surface: 431.51 | Hydrophilic surface: 267.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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