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PUBCHEM-ZINC00331298

 MMsINC code: MMs02656707
Type: Neutral
Formula: C11H9BrN2
SMILES:   Brc1nc(Nc2ccccc2)ccc1
InChI:   InChI=1/C11H9BrN2/c12-10-7-4-8-11(14-10)13-9-5-2-1-3-6-9/h1-8H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.111 g/mol  logS: -3.45997  SlogP: 3.5877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399045  Sterimol/B1: 2.75485  Sterimol/B2: 3.18047  Sterimol/B3: 4.46484
  Sterimol/B4: 4.65164  Sterimol/L: 12.1002 
 
 Surface and Volume Properties
  Accessible surface: 416.479  Positive charged surface: 188.297  Negative charged surface: 228.181  Volume: 205.25
  Hydrophobic surface: 381.463  Hydrophilic surface: 35.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.