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ENAMINE-ZINC03332809

 MMsINC code: MMs01377828
Type: Neutral
Formula: C16H12BrN3O
SMILES:   Brc1ccc(NC(=O)c2cc3nccnc3cc2)cc1C
InChI:   InChI=1/C16H12BrN3O/c1-10-8-12(3-4-13(10)17)20-16(21)11-2-5-14-15(9-11)19-7-6-18-14/h2-9H,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=97.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.196 g/mol  logS: -3.90493  SlogP: 3.95302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016618  Sterimol/B1: 2.25658  Sterimol/B2: 2.54907  Sterimol/B3: 3.12178
  Sterimol/B4: 6.30321  Sterimol/L: 17.876 
 
 Surface and Volume Properties
  Accessible surface: 524.549  Positive charged surface: 279.93  Negative charged surface: 244.619  Volume: 280.625
  Hydrophobic surface: 444.391  Hydrophilic surface: 80.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.