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OAKWOOD-ZINC04240074

 MMsINC code: MMs02548170
Type: Neutral
Formula: C7H6BrN3
SMILES:   Brc1c2nc[nH]c2ccc1N
InChI:   InChI=1/C7H6BrN3/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.05 g/mol  logS: -2.61585  SlogP: 1.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.93043e-07  Sterimol/B1: 2.16548  Sterimol/B2: 2.16652  Sterimol/B3: 2.8108
  Sterimol/B4: 6.32094  Sterimol/L: 10.2897 
 
 Surface and Volume Properties
  Accessible surface: 337.337  Positive charged surface: 185.609  Negative charged surface: 151.727  Volume: 155
  Hydrophobic surface: 240.71  Hydrophilic surface: 96.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.