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NANOSIN-ZINC01507130

 MMsINC code: MMs02195327
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1ccccc1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H11BrN2O/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14/h2-8H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=63.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.9723  SlogP: 3.40482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474795  Sterimol/B1: 2.26615  Sterimol/B2: 2.52559  Sterimol/B3: 2.83339
  Sterimol/B4: 6.44273  Sterimol/L: 14.7114 
 
 Surface and Volume Properties
  Accessible surface: 466.446  Positive charged surface: 245.882  Negative charged surface: 220.563  Volume: 237.25
  Hydrophobic surface: 426.58  Hydrophilic surface: 39.866
 
 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.