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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1)c(nnc2)NC\C=C(/CO)\C |
| InChI: | InChI=1/C15H20N5O5/c1-8(5-21)2-3-16-14-11-9(4-18-19-14)20(7-17-11)15-13(24)12(23)10(6-22)25-15/h2,4,7,10,12-13,15,21-23H,3,5-6H2,1H3,(H,16,19)/q-1/b8-2+/t10-,12+,13+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.355 g/mol | logS: -0.49733 | SlogP: -0.678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451355 | Sterimol/B1: 1.969 | Sterimol/B2: 4.56449 | Sterimol/B3: 5.25039 | |||
| Sterimol/B4: 5.32132 | Sterimol/L: 17.9971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.874 | Positive charged surface: 416.849 | Negative charged surface: 177.025 | Volume: 312.25 | |||
| Hydrophobic surface: 332.25 | Hydrophilic surface: 261.624 | |||||
| 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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