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CHEMBRIDGE-ZINC00241004

 MMsINC code: MMs00597640
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1ccccc1NC(=O)Nc1ccccc1
InChI:   InChI=1/C13H11BrN2O/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=57.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -4.34244  SlogP: 4.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396113  Sterimol/B1: 2.95521  Sterimol/B2: 3.17074  Sterimol/B3: 3.17455
  Sterimol/B4: 5.73697  Sterimol/L: 14.3907 
 
 Surface and Volume Properties
  Accessible surface: 473.437  Positive charged surface: 222.876  Negative charged surface: 250.561  Volume: 237.25
  Hydrophobic surface: 425.03  Hydrophilic surface: 48.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.