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APOLLO-ZINC02382155

 MMsINC code: MMs00051765
Type: Tautomer
Formula: C8H10FN
SMILES:   Fc1ccc(cc1C)CN
InChI:   InChI=1/C8H10FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.173 g/mol  logS: -1.50525  SlogP: 1.85922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745469  Sterimol/B1: 2.43384  Sterimol/B2: 2.61606  Sterimol/B3: 2.75331
  Sterimol/B4: 5.68938  Sterimol/L: 10.0222 
 
 Surface and Volume Properties
  Accessible surface: 330.693  Positive charged surface: 211.521  Negative charged surface: 119.172  Volume: 141.625
  Hydrophobic surface: 257.456  Hydrophilic surface: 73.237
 
 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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Parent related molecule:


MMs00051764
APOLLO-ZINC02382155