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ALFAAESAR-ZINC02382301

 MMsINC code: MMs00023003
Type: Neutral
Formula: C9H6F3N
SMILES:   FC(F)(F)c1cc(ccc1C)C#N
InChI:   InChI=1/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.148 g/mol  logS: -3.26628  SlogP: 3.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508517  Sterimol/B1: 2.63176  Sterimol/B2: 2.6447  Sterimol/B3: 3.10313
  Sterimol/B4: 5.5583  Sterimol/L: 10.6165 
 
 Surface and Volume Properties
  Accessible surface: 343.176  Positive charged surface: 129.79  Negative charged surface: 213.387  Volume: 153.875
  Hydrophobic surface: 171.57  Hydrophilic surface: 171.606
 
 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.