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NCID-ZINC01655512

 MMsINC code: MMs02294107
Type: Neutral
Formula: C12H9BrN2O
SMILES:   Brc1cc(cnc1N)C(=O)c1ccccc1
InChI:   InChI=1/C12H9BrN2O/c13-10-6-9(7-15-12(10)14)11(16)8-4-2-1-3-5-8/h1-7H,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.121 g/mol  logS: -3.32208  SlogP: 2.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269194  Sterimol/B1: 2.33185  Sterimol/B2: 3.507  Sterimol/B3: 3.68644
  Sterimol/B4: 5.48454  Sterimol/L: 13.2294 
 
 Surface and Volume Properties
  Accessible surface: 432.579  Positive charged surface: 206.506  Negative charged surface: 226.073  Volume: 218.375
  Hydrophobic surface: 316.76  Hydrophilic surface: 115.819
 
 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.