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PUBCHEM-ZINC03610140

 MMsINC code: MMs03021675
Type: Neutral
Formula: C12H14ClFN2
SMILES:   Clc1cc(\N=C\2/N(CCC/2)CC)ccc1F
InChI:   InChI=1/C12H14ClFN2/c1-2-16-7-3-4-12(16)15-9-5-6-11(14)10(13)8-9/h5-6,8H,2-4,7H2,1H3/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.709 g/mol  logS: -3.16476  SlogP: 3.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217052  Sterimol/B1: 2.02175  Sterimol/B2: 3.59709  Sterimol/B3: 4.03863
  Sterimol/B4: 6.9086  Sterimol/L: 12.2117 
 
 Surface and Volume Properties
  Accessible surface: 431.83  Positive charged surface: 251.257  Negative charged surface: 180.573  Volume: 222.875
  Hydrophobic surface: 391.284  Hydrophilic surface: 40.546
 
 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.