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SPECS-ZINC04473149

 MMsINC code: MMs03938885
Type: Neutral
Formula: C12H10BrN3
SMILES:   Brc1ccc(cc1)-c1[nH]nc(CC#N)c1C
InChI:   InChI=1/C12H10BrN3/c1-8-11(6-7-14)15-16-12(8)9-2-4-10(13)5-3-9/h2-5H,6H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=45.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.137 g/mol  logS: -4.03228  SlogP: 3.21367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699319  Sterimol/B1: 2.29926  Sterimol/B2: 2.5684  Sterimol/B3: 4.50064
  Sterimol/B4: 5.39652  Sterimol/L: 14.6531 
 
 Surface and Volume Properties
  Accessible surface: 452.351  Positive charged surface: 206.256  Negative charged surface: 246.095  Volume: 229.625
  Hydrophobic surface: 311.568  Hydrophilic surface: 140.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.