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ALFAAESAR-ZINC02560212

 MMsINC code: MMs00023701
Type: Neutral
Formula: C7H6F3N
SMILES:   Fc1c(F)cc(cc1F)CN
InChI:   InChI=1/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.126 g/mol  logS: -1.93474  SlogP: 1.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795207  Sterimol/B1: 2.45506  Sterimol/B2: 2.57449  Sterimol/B3: 2.94628
  Sterimol/B4: 5.14975  Sterimol/L: 10.0507 
 
 Surface and Volume Properties
  Accessible surface: 311.778  Positive charged surface: 162.736  Negative charged surface: 149.041  Volume: 129.625
  Hydrophobic surface: 239.43  Hydrophilic surface: 72.348
 
 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


MMs00023702
ALFAAESAR-ZINC02560212