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ENAMINE-ZINC04679920

 MMsINC code: MMs01551017
Type: Neutral
Formula: C16H11BrN2O
SMILES:   Brc1ccc(NC(=O)c2nc3c(cc2)cccc3)cc1
InChI:   InChI=1/C16H11BrN2O/c17-12-6-8-13(9-7-12)18-16(20)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20)

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Potential Energy
Epot(MMFF94)=78.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.181 g/mol  logS: -5.18672  SlogP: 4.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136527  Sterimol/B1: 2.56348  Sterimol/B2: 2.76915  Sterimol/B3: 3.58207
  Sterimol/B4: 4.97742  Sterimol/L: 17.6741 
 
 Surface and Volume Properties
  Accessible surface: 516.859  Positive charged surface: 231.285  Negative charged surface: 280.167  Volume: 270.5
  Hydrophobic surface: 455.007  Hydrophilic surface: 61.852
 
 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.