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PUBCHEM-ZINC06343753

 MMsINC code: MMs03677411
Type: Neutral
Formula: C14H8BrClN2O
SMILES:   BrC=1C=CC2=NC(=O)C(Nc3ccccc3Cl)=C2C=1
InChI:   InChI=1/C14H8BrClN2O/c15-8-5-6-11-9(7-8)13(14(19)18-11)17-12-4-2-1-3-10(12)16/h1-7H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=94.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.588 g/mol  logS: -5.77842  SlogP: 3.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902622  Sterimol/B1: 2.46207  Sterimol/B2: 2.90236  Sterimol/B3: 4.72394
  Sterimol/B4: 6.08674  Sterimol/L: 13.4852 
 
 Surface and Volume Properties
  Accessible surface: 488.291  Positive charged surface: 170.273  Negative charged surface: 318.018  Volume: 255.625
  Hydrophobic surface: 410.927  Hydrophilic surface: 77.364
 
 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.