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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1N=C(NC2=O)N |
| InChI: | InChI=1/C9H11N6O5/c10-9-11-6-3(7(19)12-9)13-14-15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-17H,1H2,(H3,10,11,12,19)/q-1/t2-,4+,5+,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.7297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.224 g/mol | logS: -0.08926 | SlogP: -2.8871 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103512 | Sterimol/B1: 3.1754 | Sterimol/B2: 3.81667 | Sterimol/B3: 4.54966 | |||
| Sterimol/B4: 4.75465 | Sterimol/L: 13.2201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.526 | Positive charged surface: 273.455 | Negative charged surface: 177.071 | Volume: 216.875 | |||
| Hydrophobic surface: 134.064 | Hydrophilic surface: 316.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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