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ALFAAESAR-ZINC02529895

 MMsINC code: MMs00023459
Type: Neutral
Formula: C5H3F2N
SMILES:   Fc1cc(F)cnc1
InChI:   InChI=1/C5H3F2N/c6-4-1-5(7)3-8-2-4/h1-3H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.082 g/mol  logS: -0.7167  SlogP: 1.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.69604e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09873  Sterimol/B3: 2.56475
  Sterimol/B4: 4.60478  Sterimol/L: 7.7452 
 
 Surface and Volume Properties
  Accessible surface: 246.904  Positive charged surface: 140.741  Negative charged surface: 106.162  Volume: 92.75
  Hydrophobic surface: 231.926  Hydrophilic surface: 14.978
 
 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.