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OAKWOOD-ZINC04290745

 MMsINC code: MMs02551374
Type: Neutral
Formula: C16H14BrN3
SMILES:   Brc1ccc(cc1)-c1cnn(c1N)-c1ccc(cc1)C
InChI:   InChI=1/C16H14BrN3/c1-11-2-8-14(9-3-11)20-16(18)15(10-19-20)12-4-6-13(17)7-5-12/h2-10H,18H2,1H3

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Potential Energy
Epot(MMFF94)=97.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.213 g/mol  logS: -5.56162  SlogP: 4.19242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432865  Sterimol/B1: 2.83915  Sterimol/B2: 2.97916  Sterimol/B3: 3.25792
  Sterimol/B4: 5.08749  Sterimol/L: 17.6114 
 
 Surface and Volume Properties
  Accessible surface: 537.183  Positive charged surface: 260.256  Negative charged surface: 276.927  Volume: 281.5
  Hydrophobic surface: 485.94  Hydrophilic surface: 51.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.