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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(OCCc3ccc(cc3)C)nc(N)c2nc1 |
| InChI: | InChI=1/C19H22N5O5/c1-10-2-4-11(5-3-10)6-7-28-19-22-16(20)13-17(23-19)24(9-21-13)18-15(27)14(26)12(8-25)29-18/h2-5,9,12,14-15,18,25-26H,6-8H2,1H3,(H2,20,22,23)/q-1/t12-,14-,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.6769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.415 g/mol | logS: -3.98961 | SlogP: 0.48359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370985 | Sterimol/B1: 3.77407 | Sterimol/B2: 4.21668 | Sterimol/B3: 4.92259 | |||
| Sterimol/B4: 5.73859 | Sterimol/L: 20.9602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.657 | Positive charged surface: 446.338 | Negative charged surface: 232.319 | Volume: 361.875 | |||
| Hydrophobic surface: 418.507 | Hydrophilic surface: 260.15 | |||||
| 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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