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PUBCHEM-ZINC06524441

 MMsINC code: MMs03782512
Type: Neutral
Formula: C7H7ClFN
SMILES:   Clc1cc(cc(F)c1)CN
InChI:   InChI=1/C7H7ClFN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.591 g/mol  logS: -2.07907  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803648  Sterimol/B1: 2.46501  Sterimol/B2: 2.63025  Sterimol/B3: 2.93628
  Sterimol/B4: 5.97607  Sterimol/L: 9.77691 
 
 Surface and Volume Properties
  Accessible surface: 325.282  Positive charged surface: 159.341  Negative charged surface: 165.941  Volume: 138.75
  Hydrophobic surface: 252.935  Hydrophilic surface: 72.347
 
 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


MMs03782513
PUBCHEM-ZINC06524441