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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnc2c1nc(N)cc2OCC |
| InChI: | InChI=1/C12H16N5O5/c1-2-21-5-3-7(13)14-11-8(5)15-16-17(11)12-10(20)9(19)6(4-18)22-12/h3,6,9-10,12,18-19H,2,4H2,1H3,(H2,13,14)/q-1/t6-,9+,10-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.7425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.29 g/mol | logS: -1.07543 | SlogP: -1.0476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699566 | Sterimol/B1: 2.09626 | Sterimol/B2: 4.03763 | Sterimol/B3: 4.46186 | |||
| Sterimol/B4: 7.58331 | Sterimol/L: 15.9335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.845 | Positive charged surface: 352.256 | Negative charged surface: 176.589 | Volume: 265.25 | |||
| Hydrophobic surface: 242.01 | Hydrophilic surface: 286.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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