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ALFAAESAR-ZINC02585569

 MMsINC code: MMs00024182
Type: Neutral
Formula: C5H2F3N
SMILES:   Fc1cc(F)cnc1F
InChI:   InChI=1/C5H2F3N/c6-3-1-4(7)5(8)9-2-3/h1-2H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.072 g/mol  logS: -1.32294  SlogP: 1.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.70076e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09847  Sterimol/B3: 2.56109
  Sterimol/B4: 4.59676  Sterimol/L: 7.8834 
 
 Surface and Volume Properties
  Accessible surface: 252.727  Positive charged surface: 110.983  Negative charged surface: 141.745  Volume: 96.5
  Hydrophobic surface: 220.308  Hydrophilic surface: 32.419
 
 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.