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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1ncnc2NCC=C(C)C |
| InChI: | InChI=1/C14H19N6O4/c1-7(2)3-4-15-12-9-13(17-6-16-12)20(19-18-9)14-11(23)10(22)8(5-21)24-14/h3,6,8,10-11,14,21-22H,4-5H2,1-2H3,(H,15,16,17)/q-1/t8-,10+,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.4226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.344 g/mol | logS: -1.61889 | SlogP: -0.2554 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526721 | Sterimol/B1: 2.00189 | Sterimol/B2: 3.96073 | Sterimol/B3: 5.01632 | |||
| Sterimol/B4: 6.27353 | Sterimol/L: 17.5331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.753 | Positive charged surface: 394.554 | Negative charged surface: 196.199 | Volume: 301.75 | |||
| Hydrophobic surface: 320.156 | Hydrophilic surface: 270.597 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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