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| SMILES: | O1C(CO)C(OCc2ccc(OC)cc2)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C18H20N5O5/c1-26-11-4-2-10(3-5-11)7-27-15-12(6-24)28-18(14(15)25)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24H,6-7H2,1H3,(H2,19,20,21)/q-1/t12-,14-,15+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.6466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.388 g/mol | logS: -3.19766 | SlogP: 1.0532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715672 | Sterimol/B1: 2.75471 | Sterimol/B2: 3.33574 | Sterimol/B3: 5.1901 | |||
| Sterimol/B4: 8.77097 | Sterimol/L: 17.6421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.291 | Positive charged surface: 457.608 | Negative charged surface: 184.683 | Volume: 346 | |||
| Hydrophobic surface: 394.775 | Hydrophilic surface: 247.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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