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KEYORGANICS-ZINC01383744

 MMsINC code: MMs02094859
Type: Neutral
Formula: C7H5BrN2
SMILES:   Brc1c2cccnc2[nH]c1
InChI:   InChI=1/C7H5BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.035 g/mol  logS: -3.21665  SlogP: 2.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44792e-07  Sterimol/B1: 2.16479  Sterimol/B2: 2.16721  Sterimol/B3: 4.05844
  Sterimol/B4: 4.31957  Sterimol/L: 9.5062 
 
 Surface and Volume Properties
  Accessible surface: 328.461  Positive charged surface: 153.502  Negative charged surface: 168.301  Volume: 145.625
  Hydrophobic surface: 259.679  Hydrophilic surface: 68.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.