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ENAMINE-ZINC05257051

 MMsINC code: MMs01602501
Type: Neutral
Formula: C14H11BrClNO
SMILES:   Brc1ccc(cc1)\C=N\c1cc(OC)c(Cl)cc1
InChI:   InChI=1/C14H11BrClNO/c1-18-14-8-12(6-7-13(14)16)17-9-10-2-4-11(15)5-3-10/h2-9H,1H3/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.605 g/mol  logS: -5.18468  SlogP: 4.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329922  Sterimol/B1: 2.07477  Sterimol/B2: 2.33682  Sterimol/B3: 3.25564
  Sterimol/B4: 7.01108  Sterimol/L: 16.5242 
 
 Surface and Volume Properties
  Accessible surface: 521.269  Positive charged surface: 244.8  Negative charged surface: 276.469  Volume: 261
  Hydrophobic surface: 499.26  Hydrophilic surface: 22.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.