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CHEMBRIDGE-ZINC01686105

 MMsINC code: MMs00694982
Type: Neutral
Formula: C11H9BrN2O2
SMILES:   BrC=1C(=O)NC(=O)NC=1Cc1ccccc1
InChI:   InChI=1/C11H9BrN2O2/c12-9-8(13-11(16)14-10(9)15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=23.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.109 g/mol  logS: -3.7003  SlogP: 1.78387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151456  Sterimol/B1: 2.10506  Sterimol/B2: 4.03824  Sterimol/B3: 4.64915
  Sterimol/B4: 5.13661  Sterimol/L: 11.4121 
 
 Surface and Volume Properties
  Accessible surface: 412.96  Positive charged surface: 187.166  Negative charged surface: 225.794  Volume: 212.125
  Hydrophobic surface: 271.917  Hydrophilic surface: 141.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.