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| SMILES: | O1C(CO)C(O)C([O-])C1n1nnnc1NCC(OCC)=O |
| InChI: | InChI=1/C10H16N5O6/c1-2-20-6(17)3-11-10-12-13-14-15(10)9-8(19)7(18)5(4-16)21-9/h5,7-9,16,18H,2-4H2,1H3,(H,11,12,14)/q-1/t5-,7+,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.2167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.267 g/mol | logS: 0.00084 | SlogP: -2.2067 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.120433 | Sterimol/B1: 2.37372 | Sterimol/B2: 2.56746 | Sterimol/B3: 4.69809 | |||
| Sterimol/B4: 8.18726 | Sterimol/L: 12.5634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.137 | Positive charged surface: 286.042 | Negative charged surface: 160.181 | Volume: 250.125 | |||
| Hydrophobic surface: 256.927 | Hydrophilic surface: 222.21 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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