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CHEMBRIDGE-ZINC00668268

 MMsINC code: MMs00638730
Type: Neutral
Formula: C20H14BrNO2
SMILES:   Brc1cc(\C=N\c2ccc(cc2)C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C20H14BrNO2/c21-17-8-11-19(23)16(12-17)13-22-18-9-6-15(7-10-18)20(24)14-4-2-1-3-5-14/h1-13,23H/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.241 g/mol  logS: -6.11087  SlogP: 5.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033771  Sterimol/B1: 3.00582  Sterimol/B2: 3.47391  Sterimol/B3: 4.14539
  Sterimol/B4: 6.61125  Sterimol/L: 18.2048 
 
 Surface and Volume Properties
  Accessible surface: 599.283  Positive charged surface: 283.805  Negative charged surface: 315.479  Volume: 325.125
  Hydrophobic surface: 512.641  Hydrophilic surface: 86.642
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.