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PUBCHEM-ZINC02557620

 MMsINC code: MMs02900645
Type: Neutral
Formula: C11H12ClFN+
SMILES:   Cl\C(=C/C=[N+](C)C)\c1ccc(F)cc1
InChI:   InChI=1/C11H12ClFN/c1-14(2)8-7-11(12)9-3-5-10(13)6-4-9/h3-8H,1-2H3/q+1/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.675 g/mol  logS: -2.98701  SlogP: 2.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115691  Sterimol/B1: 2.37504  Sterimol/B2: 2.51385  Sterimol/B3: 2.52965
  Sterimol/B4: 6.27585  Sterimol/L: 13.5872 
 
 Surface and Volume Properties
  Accessible surface: 425.27  Positive charged surface: 255.491  Negative charged surface: 169.779  Volume: 203
  Hydrophobic surface: 411.738  Hydrophilic surface: 13.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.