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ENAMINE-ZINC03360855

 MMsINC code: MMs01395808
Type: Neutral
Formula: C13H8BrN3O
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C13H8BrN3O/c14-11-5-10(7-16-8-11)13(18)17-12-3-1-2-9(4-12)6-15/h1-5,7-8H,(H,17,18)

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Potential Energy
Epot(MMFF94)=65.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.131 g/mol  logS: -3.53805  SlogP: 2.96808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188081  Sterimol/B1: 2.47981  Sterimol/B2: 2.69138  Sterimol/B3: 3.04984
  Sterimol/B4: 6.57957  Sterimol/L: 14.6868 
 
 Surface and Volume Properties
  Accessible surface: 477.188  Positive charged surface: 224.953  Negative charged surface: 252.235  Volume: 242.375
  Hydrophobic surface: 345.514  Hydrophilic surface: 131.674
 
 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.