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CHEMBRIDGE-ZINC00359983

 MMsINC code: MMs00609777
Type: Neutral
Formula: C9H11BrN2O
SMILES:   Brc1ccc(nc1C)NC(=O)CC
InChI:   InChI=1/C9H11BrN2O/c1-3-9(13)12-8-5-4-7(10)6(2)11-8/h4-5H,3H2,1-2H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.104 g/mol  logS: -2.253  SlogP: 2.50102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234242  Sterimol/B1: 2.41481  Sterimol/B2: 2.42235  Sterimol/B3: 3.30075
  Sterimol/B4: 5.33018  Sterimol/L: 13.7317 
 
 Surface and Volume Properties
  Accessible surface: 416.68  Positive charged surface: 232.168  Negative charged surface: 184.512  Volume: 195.625
  Hydrophobic surface: 335.26  Hydrophilic surface: 81.42
 
 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.