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ACROSORGANICS-ZINC00409196

 MMsINC code: MMs00007929
Type: Neutral
Formula: C7H3F2N
SMILES:   Fc1c(cccc1F)C#N
InChI:   InChI=1/C7H3F2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.104 g/mol  logS: -2.32577  SlogP: 1.83648  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.27037e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 2.42442
  Sterimol/B4: 5.10264  Sterimol/L: 9.85077 
 
 Surface and Volume Properties
  Accessible surface: 290.346  Positive charged surface: 118.1  Negative charged surface: 172.246  Volume: 117.25
  Hydrophobic surface: 213.61  Hydrophilic surface: 76.736
 
 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.