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| SMILES: | Clc1nc(N)c2c(n1)n(cc2C(=O)N)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C12H13ClN5O5/c13-12-16-8(14)5-3(9(15)22)1-18(10(5)17-12)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-20H,2H2,(H2,15,22)(H2,14,16,17)/q-1/t4-,6+,7-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.9694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.719 g/mol | logS: -2.96511 | SlogP: -1.089 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.115609 | Sterimol/B1: 3.90294 | Sterimol/B2: 3.94156 | Sterimol/B3: 4.90158 | |||
| Sterimol/B4: 7.26515 | Sterimol/L: 13.4103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.844 | Positive charged surface: 282.655 | Negative charged surface: 225.953 | Volume: 269.125 | |||
| Hydrophobic surface: 200.922 | Hydrophilic surface: 312.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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