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ACROSORGANICS-ZINC00157615

 MMsINC code: MMs00005752
Type: Neutral
Formula: C7H6F3N
SMILES:   FC(F)(F)c1cc(N)ccc1
InChI:   InChI=1/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.126 g/mol  logS: -2.16231  SlogP: 2.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377746  Sterimol/B1: 2.55882  Sterimol/B2: 2.63689  Sterimol/B3: 2.64024
  Sterimol/B4: 5.31014  Sterimol/L: 9.53544 
 
 Surface and Volume Properties
  Accessible surface: 309.404  Positive charged surface: 128.077  Negative charged surface: 181.327  Volume: 130
  Hydrophobic surface: 146.047  Hydrophilic surface: 163.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.