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KEYORGANICS-ZINC00332240

 MMsINC code: MMs02093441
Type: Neutral
Formula: C7H6BrN3
SMILES:   Brc1cc2c([nH]nc2N)cc1
InChI:   InChI=1/C7H6BrN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.05 g/mol  logS: -2.79013  SlogP: 1.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.36275e-07  Sterimol/B1: 2.16492  Sterimol/B2: 2.16708  Sterimol/B3: 4.26853
  Sterimol/B4: 4.97813  Sterimol/L: 10.0632 
 
 Surface and Volume Properties
  Accessible surface: 345.97  Positive charged surface: 154.377  Negative charged surface: 185.782  Volume: 154.875
  Hydrophobic surface: 208.787  Hydrophilic surface: 137.183
 
 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.