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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc2c(ncnc2N)n1 |
| InChI: | InChI=1/C9H11N6O4/c10-7-4-8(12-2-11-7)14-15(13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-17H,1H2,(H2,10,11,12,14)/q-1/t3-,5+,6-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.9839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.225 g/mol | logS: -0.38628 | SlogP: -2.0513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124799 | Sterimol/B1: 2.35559 | Sterimol/B2: 3.45096 | Sterimol/B3: 4.33849 | |||
| Sterimol/B4: 6.80499 | Sterimol/L: 13.0926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 449.093 | Positive charged surface: 300.159 | Negative charged surface: 148.934 | Volume: 216.125 | |||
| Hydrophobic surface: 138.763 | Hydrophilic surface: 310.33 | |||||
| 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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