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SIAL-ZINC04541989

 MMsINC code: MMs03920033
Type: Neutral
Formula: C12H7FN2
SMILES:   Fc1cc2c(cc1)C(CC2)=C(C#N)C#N
InChI:   InChI=1/C12H7FN2/c13-10-2-4-11-8(5-10)1-3-12(11)9(6-14)7-15/h2,4-5H,1,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.2 g/mol  logS: -3.62585  SlogP: 2.57264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280842  Sterimol/B1: 2.37768  Sterimol/B2: 2.38154  Sterimol/B3: 3.90401
  Sterimol/B4: 5.68352  Sterimol/L: 12.472 
 
 Surface and Volume Properties
  Accessible surface: 384.789  Positive charged surface: 184.321  Negative charged surface: 200.468  Volume: 187.125
  Hydrophobic surface: 249.274  Hydrophilic surface: 135.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.