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CHEMBRIDGE-ZINC00256271

 MMsINC code: MMs00598499
Type: Neutral
Formula: C10H6ClFN2O
SMILES:   Clc1cccc(F)c1\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C10H6ClFN2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H2,14,15)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.622 g/mol  logS: -3.55905  SlogP: 1.87138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543769  Sterimol/B1: 3.1406  Sterimol/B2: 3.3647  Sterimol/B3: 3.679
  Sterimol/B4: 4.46868  Sterimol/L: 12.1839 
 
 Surface and Volume Properties
  Accessible surface: 381.757  Positive charged surface: 167.3  Negative charged surface: 214.457  Volume: 186.125
  Hydrophobic surface: 231.25  Hydrophilic surface: 150.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.