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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1N=CNC2=O)C#N |
| InChI: | InChI=1/C12H11N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-18H,3H2,(H,14,15,20)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.1679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.243 g/mol | logS: -0.72326 | SlogP: -1.09182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118091 | Sterimol/B1: 3.80294 | Sterimol/B2: 4.17149 | Sterimol/B3: 4.46936 | |||
| Sterimol/B4: 6.11622 | Sterimol/L: 13.3282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.884 | Positive charged surface: 275.922 | Negative charged surface: 195.962 | Volume: 241.75 | |||
| Hydrophobic surface: 159.745 | Hydrophilic surface: 312.139 | |||||
| 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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