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PUBCHEM-ZINC03192550

 MMsINC code: MMs03006679
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1ccccc1C(=O)Nc1ncccc1C
InChI:   InChI=1/C13H11BrN2O/c1-9-5-4-8-15-12(9)16-13(17)10-6-2-3-7-11(10)14/h2-8H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=67.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.65885  SlogP: 3.40482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00521439  Sterimol/B1: 2.04505  Sterimol/B2: 2.16084  Sterimol/B3: 2.51215
  Sterimol/B4: 7.5175  Sterimol/L: 14.0184 
 
 Surface and Volume Properties
  Accessible surface: 462.983  Positive charged surface: 236.026  Negative charged surface: 226.956  Volume: 238.5
  Hydrophobic surface: 428.367  Hydrophilic surface: 34.616
 
 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.