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| SMILES: | Clc1nc(nc(NC2CC(CO)C(O)C2O)c1N=Nc1ccc(Cl)cc1)N |
| InChI: | InChI=1/C16H18Cl2N6O3/c17-8-1-3-9(4-2-8)23-24-11-14(18)21-16(19)22-15(11)20-10-5-7(6-25)12(26)13(10)27/h1-4,7,10,12-13,25-27H,5-6H2,(H3,19,20,21,22)/b24-23-/t7-,10-,12+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.265 g/mol | logS: -4.21004 | SlogP: 2.2955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217072 | Sterimol/B1: 3.1516 | Sterimol/B2: 3.95216 | Sterimol/B3: 5.53174 | |||
| Sterimol/B4: 8.04326 | Sterimol/L: 13.3075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.779 | Positive charged surface: 335.331 | Negative charged surface: 257.449 | Volume: 341.875 | |||
| Hydrophobic surface: 387.321 | Hydrophilic surface: 205.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.