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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c/2c1N=CN\C\2=N/N)C#N |
| InChI: | InChI=1/C12H13N6O4/c13-1-5-2-18(11-7(5)10(17-14)15-4-16-11)12-9(21)8(20)6(3-19)22-12/h2,4,6,8-9,12,19-20H,3,14H2,(H,15,16,17)/q-1/t6-,8+,9+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.6365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.274 g/mol | logS: -0.90395 | SlogP: -1.61172 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101178 | Sterimol/B1: 3.68451 | Sterimol/B2: 4.09254 | Sterimol/B3: 4.3224 | |||
| Sterimol/B4: 6.41924 | Sterimol/L: 13.8898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.616 | Positive charged surface: 293.885 | Negative charged surface: 194.731 | Volume: 256.875 | |||
| Hydrophobic surface: 156.516 | Hydrophilic surface: 332.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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