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PUBCHEM-ZINC06014631

 MMsINC code: MMs03488842
Type: Neutral
Formula: C23H20BrN7
SMILES:   Brc1ccc(cc1)/C(=N/Nc1nc(nc(n1)Nc1ccccc1)Nc1ccccc1)/C
InChI:   InChI=1/C23H20BrN7/c1-16(17-12-14-18(24)15-13-17)30-31-23-28-21(25-19-8-4-2-5-9-19)27-22(29-23)26-20-10-6-3-7-11-20/h2-15H,1H3,(H3,25,26,27,28,29,31)/b30-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.366 g/mol  logS: -8.51464  SlogP: 5.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476919  Sterimol/B1: 2.77928  Sterimol/B2: 3.36907  Sterimol/B3: 3.56005
  Sterimol/B4: 9.94309  Sterimol/L: 16.7318 
 
 Surface and Volume Properties
  Accessible surface: 712.058  Positive charged surface: 371.817  Negative charged surface: 340.242  Volume: 413.5
  Hydrophobic surface: 599.9  Hydrophilic surface: 112.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.