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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCc4c3cccc4)c2nc1 |
| InChI: | InChI=1/C19H20N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-26H,5-7H2,(H,20,21,23)/q-1/t12-,13-,15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.8166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.4 g/mol | logS: -3.26332 | SlogP: 1.16637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0929237 | Sterimol/B1: 2.74312 | Sterimol/B2: 3.92039 | Sterimol/B3: 5.91284 | |||
| Sterimol/B4: 6.67212 | Sterimol/L: 16.7287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.208 | Positive charged surface: 408.537 | Negative charged surface: 206.672 | Volume: 343.375 | |||
| Hydrophobic surface: 410.022 | Hydrophilic surface: 205.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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