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CHEMBLOCK-ZINC00704658

 MMsINC code: MMs00506275
Type: Neutral
Formula: C16H14BrClN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2Cl)c(OCC)cc1
InChI:   InChI=1/C16H14BrClN2O2/c1-2-22-15-8-7-12(17)9-11(15)10-19-20-16(21)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.657 g/mol  logS: -5.74042  SlogP: 4.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00570325  Sterimol/B1: 2.37823  Sterimol/B2: 2.37899  Sterimol/B3: 2.48273
  Sterimol/B4: 9.17352  Sterimol/L: 16.888 
 
 Surface and Volume Properties
  Accessible surface: 576.204  Positive charged surface: 283.852  Negative charged surface: 292.352  Volume: 311.625
  Hydrophobic surface: 504.359  Hydrophilic surface: 71.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.