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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCO)c2nc1 |
| InChI: | InChI=1/C11H14N5O5/c17-1-5-7(19)8(20)11(21-5)16-3-14-6-9(15-4-18)12-2-13-10(6)16/h2-3,5,7-8,11,17-19H,1,4H2,(H,12,13,15)/q-1/t5-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.8968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.263 g/mol | logS: -0.61274 | SlogP: -1.6668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505078 | Sterimol/B1: 2.26806 | Sterimol/B2: 2.47876 | Sterimol/B3: 4.60094 | |||
| Sterimol/B4: 6.35178 | Sterimol/L: 15.4579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.869 | Positive charged surface: 344.446 | Negative charged surface: 146.423 | Volume: 246.25 | |||
| Hydrophobic surface: 197.441 | Hydrophilic surface: 293.428 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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