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APOLLO-ZINC00158941

 MMsINC code: MMs00045227
Type: Neutral
Formula: C11H10BrNO
SMILES:   BrCc1c(onc1C)-c1ccccc1
InChI:   InChI=1/C11H10BrNO/c1-8-10(7-12)11(14-13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.111 g/mol  logS: -3.80689  SlogP: 3.81132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077671  Sterimol/B1: 2.67659  Sterimol/B2: 3.50076  Sterimol/B3: 3.79507
  Sterimol/B4: 4.83053  Sterimol/L: 12.3951 
 
 Surface and Volume Properties
  Accessible surface: 410.007  Positive charged surface: 189.444  Negative charged surface: 220.563  Volume: 205.625
  Hydrophobic surface: 295.617  Hydrophilic surface: 114.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.