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CHEMBRIDGE-ZINC01200971

 MMsINC code: MMs00686653
Type: Neutral
Formula: C17H15BrN2O2
SMILES:   Brc1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C
InChI:   InChI=1/C17H15BrN2O2/c1-11(21)20-17(13-2-6-14(18)7-3-13)10-16(19-20)12-4-8-15(22)9-5-12/h2-9,17,22H,10H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.223 g/mol  logS: -4.49752  SlogP: 3.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115704  Sterimol/B1: 2.33117  Sterimol/B2: 3.80594  Sterimol/B3: 4.31789
  Sterimol/B4: 8.40375  Sterimol/L: 16.0345 
 
 Surface and Volume Properties
  Accessible surface: 565.169  Positive charged surface: 282.962  Negative charged surface: 282.207  Volume: 301.5
  Hydrophobic surface: 471.336  Hydrophilic surface: 93.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.