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CHEMDIV-ZINC00168891

 MMsINC code: MMs00835229
Type: Neutral
Formula: C8H7BrN2O
SMILES:   Brc1c(C)c(C#N)c(O)nc1C
InChI:   InChI=1/C8H7BrN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.061 g/mol  logS: -1.99123  SlogP: 2.03822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430614  Sterimol/B1: 2.45145  Sterimol/B2: 2.49623  Sterimol/B3: 2.90599
  Sterimol/B4: 6.60534  Sterimol/L: 10.6404 
 
 Surface and Volume Properties
  Accessible surface: 362.709  Positive charged surface: 167.114  Negative charged surface: 195.596  Volume: 171.625
  Hydrophobic surface: 225.173  Hydrophilic surface: 137.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.