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CHEMBRIDGE-ZINC00951933

 MMsINC code: MMs00647978
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1cc2c(ncnc2Nc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C16H14BrN3O2/c1-21-14-6-4-11(8-15(14)22-2)20-16-12-7-10(17)3-5-13(12)18-9-19-16/h3-9H,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -5.25715  SlogP: 4.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329067  Sterimol/B1: 2.8193  Sterimol/B2: 3.04686  Sterimol/B3: 3.52691
  Sterimol/B4: 7.38614  Sterimol/L: 15.9014 
 
 Surface and Volume Properties
  Accessible surface: 558.477  Positive charged surface: 344.603  Negative charged surface: 208.217  Volume: 296.625
  Hydrophobic surface: 467.533  Hydrophilic surface: 90.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.