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ACROSORGANICS-ZINC00732127

 MMsINC code: MMs00008115
Type: Neutral
Formula: C7H3ClFN
SMILES:   Clc1cc(cc(F)c1)C#N
InChI:   InChI=1/C7H3ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.559 g/mol  logS: -2.76508  SlogP: 2.35078  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.87254e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 2.81387
  Sterimol/B4: 5.7665  Sterimol/L: 9.83042 
 
 Surface and Volume Properties
  Accessible surface: 310.669  Positive charged surface: 106.551  Negative charged surface: 204.118  Volume: 128.75
  Hydrophobic surface: 231.346  Hydrophilic surface: 79.323
 
 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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Ions/Tautomers related molecules: no related molecules available.