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| SMILES: | O1C2C(O)C([O-])C1n1c(nc3c1ncnc3N)C2O |
| InChI: | InChI=1/C10H10N5O4/c11-7-2-8(13-1-12-7)15-9(14-2)5(18)6-3(16)4(17)10(15)19-6/h1,3-6,10,16,18H,(H2,11,12,13)/q-1/t3-,4+,5-,6-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.8936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 264.221 g/mol | logS: -0.98842 | SlogP: -1.2961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07856 | Sterimol/B1: 2.45718 | Sterimol/B2: 2.89588 | Sterimol/B3: 3.47716 | |||
| Sterimol/B4: 6.62393 | Sterimol/L: 12.6337 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 414.526 | Positive charged surface: 268.916 | Negative charged surface: 145.61 | Volume: 208.25 | |||
| Hydrophobic surface: 121.227 | Hydrophilic surface: 293.299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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