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CHEMBRIDGE-ZINC04949515

 MMsINC code: MMs00813320
Type: Neutral
Formula: C13H13BrN2O
SMILES:   Brc1cc(CNc2nc(ccc2)C)c(O)cc1
InChI:   InChI=1/C13H13BrN2O/c1-9-3-2-4-13(16-9)15-8-10-7-11(14)5-6-12(10)17/h2-7,17H,8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=36.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.164 g/mol  logS: -3.04419  SlogP: 3.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105054  Sterimol/B1: 2.25525  Sterimol/B2: 4.45248  Sterimol/B3: 4.75419
  Sterimol/B4: 5.97428  Sterimol/L: 14.4178 
 
 Surface and Volume Properties
  Accessible surface: 495.43  Positive charged surface: 251.816  Negative charged surface: 243.614  Volume: 245.75
  Hydrophobic surface: 410.823  Hydrophilic surface: 84.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.