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ALFAAESAR-ZINC02556403

 MMsINC code: MMs00023601
Type: Neutral
Formula: C7H4F2N2
SMILES:   Fc1cc(N)c(F)cc1C#N
InChI:   InChI=1/C7H4F2N2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.119 g/mol  logS: -2.04665  SlogP: 1.41868  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.13987e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 2.59303
  Sterimol/B4: 5.06581  Sterimol/L: 10.6221 
 
 Surface and Volume Properties
  Accessible surface: 304.423  Positive charged surface: 147.709  Negative charged surface: 156.714  Volume: 128.625
  Hydrophobic surface: 170.388  Hydrophilic surface: 134.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.