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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCC=C)c2nc1 |
| InChI: | InChI=1/C13H16N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-20H,1,3-4H2,(H,14,15,16)/q-1/t7-,9-,10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.2336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.302 g/mol | logS: -1.60601 | SlogP: -0.4306 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584433 | Sterimol/B1: 2.50914 | Sterimol/B2: 3.5053 | Sterimol/B3: 3.60141 | |||
| Sterimol/B4: 6.47799 | Sterimol/L: 16.3924 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.522 | Positive charged surface: 366.952 | Negative charged surface: 167.57 | Volume: 270.625 | |||
| Hydrophobic surface: 259.754 | Hydrophilic surface: 274.768 | |||||
| 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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