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PUBCHEM-ZINC06335629

 MMsINC code: MMs03676108
Type: Neutral
Formula: C14H10ClIN2O2
SMILES:   Ic1ccccc1\C=N\NC(=O)c1cc(Cl)ccc1O
InChI:   InChI=1/C14H10ClIN2O2/c15-10-5-6-13(19)11(7-10)14(20)18-17-8-9-3-1-2-4-12(9)16/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -4.90201  SlogP: 3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00121601  Sterimol/B1: 2.22534  Sterimol/B2: 2.49066  Sterimol/B3: 4.34364
  Sterimol/B4: 5.71695  Sterimol/L: 16.4439 
 
 Surface and Volume Properties
  Accessible surface: 526.355  Positive charged surface: 236.13  Negative charged surface: 290.225  Volume: 276.75
  Hydrophobic surface: 431.058  Hydrophilic surface: 95.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.