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MAYBRIDGE-ZINC04347740

 MMsINC code: MMs02170203
Type: Neutral
Formula: C15H12BrN5
SMILES:   Brc1ccc(N\C=C/c2nnnn2-c2ccccc2)cc1
InChI:   InChI=1/C15H12BrN5/c16-12-6-8-13(9-7-12)17-11-10-15-18-19-20-21(15)14-4-2-1-3-5-14/h1-11,17H/b11-10-

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Potential Energy
Epot(MMFF94)=97.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.2 g/mol  logS: -3.81247  SlogP: 3.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00933644  Sterimol/B1: 2.51807  Sterimol/B2: 2.68748  Sterimol/B3: 3.02939
  Sterimol/B4: 5.9448  Sterimol/L: 17.9652 
 
 Surface and Volume Properties
  Accessible surface: 538.528  Positive charged surface: 194.931  Negative charged surface: 309.953  Volume: 283.5
  Hydrophobic surface: 501.865  Hydrophilic surface: 36.663
 
 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.