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CHEMBRIDGE-ZINC04807284

 MMsINC code: MMs00787655
Type: Neutral
Formula: C15H12BrN3
SMILES:   Brc1ccc(-n2ncc(-c3ccccc3)c2N)cc1
InChI:   InChI=1/C15H12BrN3/c16-12-6-8-13(9-7-12)19-15(17)14(10-18-19)11-4-2-1-3-5-11/h1-10H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.186 g/mol  logS: -5.0877  SlogP: 3.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540453  Sterimol/B1: 2.98033  Sterimol/B2: 3.09348  Sterimol/B3: 3.13847
  Sterimol/B4: 5.00893  Sterimol/L: 16.7255 
 
 Surface and Volume Properties
  Accessible surface: 503.391  Positive charged surface: 231.922  Negative charged surface: 271.47  Volume: 266.875
  Hydrophobic surface: 453.646  Hydrophilic surface: 49.745
 
 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.