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ACROSORGANICS-ZINC00156214

 MMsINC code: MMs00005382
Type: Tautomer
Formula: C10H7F3N2
SMILES:   FC(F)(F)c1ccccc1-n1ccnc1
InChI:   InChI=1/C10H7F3N2/c11-10(12,13)8-3-1-2-4-9(8)15-6-5-14-7-15/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.174 g/mol  logS: -2.76352  SlogP: 3.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102019  Sterimol/B1: 2.88818  Sterimol/B2: 3.24641  Sterimol/B3: 3.76012
  Sterimol/B4: 4.87769  Sterimol/L: 11.2602 
 
 Surface and Volume Properties
  Accessible surface: 363.404  Positive charged surface: 182.39  Negative charged surface: 181.013  Volume: 174.5
  Hydrophobic surface: 249.577  Hydrophilic surface: 113.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00005381
ACROSORGANICS-ZINC00156214