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CHEMBRIDGE-ZINC00994135

 MMsINC code: MMs00650737
Type: Neutral
Formula: C17H13BrN2O2
SMILES:   Brc1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C17H13BrN2O2/c1-11-15(16(20-22-11)12-6-3-2-4-7-12)17(21)19-14-9-5-8-13(18)10-14/h2-10H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.207 g/mol  logS: -5.80018  SlogP: 4.66482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867187  Sterimol/B1: 2.46054  Sterimol/B2: 3.07428  Sterimol/B3: 4.93199
  Sterimol/B4: 9.29  Sterimol/L: 14.426 
 
 Surface and Volume Properties
  Accessible surface: 554.359  Positive charged surface: 226.471  Negative charged surface: 327.888  Volume: 295.75
  Hydrophobic surface: 492.125  Hydrophilic surface: 62.234
 
 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.