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| SMILES: | O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)COC(=O)c1ccccc1 |
| InChI: | InChI=1/C20H21N5O5/c1-20(2)29-14-12(8-27-19(26)11-6-4-3-5-7-11)28-18(15(14)30-20)25-10-24-13-16(21)22-9-23-17(13)25/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H2,21,22,23)/t12-,14+,15-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=124.699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.418 g/mol | logS: -4.89087 | SlogP: 1.7785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659313 | Sterimol/B1: 2.25397 | Sterimol/B2: 3.99649 | Sterimol/B3: 4.17433 | |||
| Sterimol/B4: 9.20373 | Sterimol/L: 18.5909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.981 | Positive charged surface: 442.337 | Negative charged surface: 221.644 | Volume: 368.25 | |||
| Hydrophobic surface: 400.559 | Hydrophilic surface: 263.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.