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| SMILES: | O1C(COC(=O)C)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C12H14N5O5/c1-5(18)21-2-6-8(19)9(20)12(22-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19H,2H2,1H3,(H2,13,14,15)/q-1/t6-,8+,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.4277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.274 g/mol | logS: -1.65227 | SlogP: -0.8755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0732014 | Sterimol/B1: 2.21765 | Sterimol/B2: 2.51765 | Sterimol/B3: 4.76231 | |||
| Sterimol/B4: 7.14273 | Sterimol/L: 15.1839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.265 | Positive charged surface: 353.01 | Negative charged surface: 168.256 | Volume: 261 | |||
| Hydrophobic surface: 243.556 | Hydrophilic surface: 277.709 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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