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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.631 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: 0.111467 | Sterimol/B1: 4.35214 | Sterimol/B2: 4.57645 | Sterimol/B3: 4.82606 | |||
| Sterimol/B4: 6.61099 | Sterimol/L: 15.306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.346 | Positive charged surface: 352.823 | Negative charged surface: 265.523 | Volume: 342.75 | |||
| Hydrophobic surface: 396.912 | Hydrophilic surface: 221.434 | |||||
| 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.