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CHEMBLOCK-ZINC01020894

 MMsINC code: MMs00510296
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\c2ccc(cc2C)C)cc1
InChI:   InChI=1/C16H13BrN2O/c1-9-3-5-13(10(2)7-9)18-15-12-8-11(17)4-6-14(12)19-16(15)20/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -5.68413  SlogP: 4.13884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539558  Sterimol/B1: 3.20472  Sterimol/B2: 3.31808  Sterimol/B3: 3.40222
  Sterimol/B4: 5.59032  Sterimol/L: 15.369 
 
 Surface and Volume Properties
  Accessible surface: 522.945  Positive charged surface: 264.078  Negative charged surface: 258.868  Volume: 276
  Hydrophobic surface: 453.227  Hydrophilic surface: 69.718
 
 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.