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ACROSORGANICS-ZINC00071433

 MMsINC code: MMs00003708
Type: Neutral
Formula: C6H5BrN2O
SMILES:   Brc1cc(cnc1)C(=O)N
InChI:   InChI=1/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.023 g/mol  logS: -1.46925  SlogP: 0.943  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.63167e-07  Sterimol/B1: 2.16562  Sterimol/B2: 2.16638  Sterimol/B3: 2.71174
  Sterimol/B4: 4.59074  Sterimol/L: 10.7117 
 
 Surface and Volume Properties
  Accessible surface: 320.482  Positive charged surface: 158.817  Negative charged surface: 161.665  Volume: 143.125
  Hydrophobic surface: 202.598  Hydrophilic surface: 117.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.