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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2NCC=C(C)C)C#N |
| InChI: | InChI=1/C17H20N5O4/c1-9(2)3-4-19-15-12-10(5-18)6-22(16(12)21-8-20-15)17-14(25)13(24)11(7-23)26-17/h3,6,8,11,13-14,17,23-24H,4,7H2,1-2H3,(H,19,20,21)/q-1/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.3406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.378 g/mol | logS: -2.9605 | SlogP: 0.826284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633563 | Sterimol/B1: 2.34347 | Sterimol/B2: 4.21138 | Sterimol/B3: 5.44973 | |||
| Sterimol/B4: 6.23948 | Sterimol/L: 17.4688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.637 | Positive charged surface: 409.097 | Negative charged surface: 204.016 | Volume: 331.875 | |||
| Hydrophobic surface: 342.615 | Hydrophilic surface: 277.022 | |||||
| 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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