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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc([N+](=O)[O-])cc(N)c2nc1 |
| InChI: | InChI=1/C11H12N5O6/c12-4-1-6(16(20)21)14-10-7(4)13-3-15(10)11-9(19)8(18)5(2-17)22-11/h1,3,5,8-9,11,17-18H,2H2,(H2,12,14)/q-1/t5-,8+,9+,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.2729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.246 g/mol | logS: -2.13599 | SlogP: -0.9331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648847 | Sterimol/B1: 3.02419 | Sterimol/B2: 4.14952 | Sterimol/B3: 4.58416 | |||
| Sterimol/B4: 5.1591 | Sterimol/L: 13.6891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.406 | Positive charged surface: 282.309 | Negative charged surface: 205.097 | Volume: 242.625 | |||
| Hydrophobic surface: 186.883 | Hydrophilic surface: 300.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 1 | ||||
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