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CHEMSTAR-ZINC03124831

 MMsINC code: MMs01083577
Type: Neutral
Formula: C14H9BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccccc2)cc1
InChI:   InChI=1/C14H9BrN2O/c15-9-6-7-12-11(8-9)13(14(18)17-12)16-10-4-2-1-3-5-10/h1-8H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=76.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.143 g/mol  logS: -5.04974  SlogP: 3.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105054  Sterimol/B1: 3.34964  Sterimol/B2: 3.41818  Sterimol/B3: 5.38648
  Sterimol/B4: 5.95216  Sterimol/L: 11.8144 
 
 Surface and Volume Properties
  Accessible surface: 447.673  Positive charged surface: 207.888  Negative charged surface: 239.785  Volume: 241.75
  Hydrophobic surface: 346.348  Hydrophilic surface: 101.325
 
 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.