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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(OC)c2nc1)N |
| InChI: | InChI=1/C11H14N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)/q-1/t4-,6-,7+,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.1479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -1.68632 | SlogP: -1.4377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0952473 | Sterimol/B1: 2.65351 | Sterimol/B2: 4.04748 | Sterimol/B3: 4.1534 | |||
| Sterimol/B4: 6.09596 | Sterimol/L: 14.8914 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.404 | Positive charged surface: 362.68 | Negative charged surface: 136.724 | Volume: 247.625 | |||
| Hydrophobic surface: 229.135 | Hydrophilic surface: 270.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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