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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NNC(COc1ccc(cc1)CC)=C |
| InChI: | InChI=1/C21H26N7O5/c1-3-12-4-6-13(7-5-12)32-9-11(2)26-27-21-25-15-18(22)23-10-24-19(15)28(21)20-17(31)16(30)14(8-29)33-20/h4-7,10,14,16-17,20,26,29-30H,2-3,8-9H2,1H3,(H,25,27)(H2,22,23,24)/q-1/t14-,16-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.4695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.483 g/mol | logS: -4.34376 | SlogP: 0.62527 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0329136 | Sterimol/B1: 3.13978 | Sterimol/B2: 4.34275 | Sterimol/B3: 6.49343 | |||
| Sterimol/B4: 7.29665 | Sterimol/L: 20.6926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.475 | Positive charged surface: 488.81 | Negative charged surface: 259.665 | Volume: 416.5 | |||
| Hydrophobic surface: 398.973 | Hydrophilic surface: 349.502 | |||||
| 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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