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IBS-ZINC06760533

MMsINC code: MMs01971107

Type: Neutral
Formula: C13H9BrN6
SMILES:   Brc1ccc(cc1)-c1c2n(nc1C)C(=N)C(=NN2)C#N
InChI:   InChI=1/C13H9BrN6/c1-7-11(8-2-4-9(14)5-3-8)13-18-17-10(6-15)12(16)20(13)19-7/h2-5,16,18H,1H3/b16-12+

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Potential Energy
Epot(MMFF94)=104.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.161 g/mol  logS: -5.12356  SlogP: 2.75147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736891  Sterimol/B1: 2.40542  Sterimol/B2: 2.89652  Sterimol/B3: 3.77911
  Sterimol/B4: 7.06873  Sterimol/L: 15.8717 
 
 Surface and Volume Properties
  Accessible surface: 497.805  Positive charged surface: 211.751  Negative charged surface: 286.055  Volume: 260.625
  Hydrophobic surface: 296.886  Hydrophilic surface: 200.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.