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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C#N |
| InChI: | InChI=1/C12H12N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)/q-1/t6-,8+,9-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.259 g/mol | logS: -1.72789 | SlogP: -0.969616 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116165 | Sterimol/B1: 3.89307 | Sterimol/B2: 3.9233 | Sterimol/B3: 4.67504 | |||
| Sterimol/B4: 5.88471 | Sterimol/L: 13.4398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.387 | Positive charged surface: 301.846 | Negative charged surface: 167.646 | Volume: 245.375 | |||
| Hydrophobic surface: 151.256 | Hydrophilic surface: 323.131 | |||||
| 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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