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PUBCHEM-ZINC06469725

 MMsINC code: MMs03751241
Type: Neutral
Formula: C20H16BrN3O
SMILES:   Brc1ccccc1-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C20H16BrN3O/c1-12-18(13-7-9-14(25-2)10-8-13)19(16(11-22)20(23)24-12)15-5-3-4-6-17(15)21/h3-10H,1-2H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.272 g/mol  logS: -6.81673  SlogP: 4.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147613  Sterimol/B1: 2.26458  Sterimol/B2: 4.06672  Sterimol/B3: 4.78486
  Sterimol/B4: 9.85781  Sterimol/L: 14.944 
 
 Surface and Volume Properties
  Accessible surface: 574.031  Positive charged surface: 334.898  Negative charged surface: 238.297  Volume: 338.625
  Hydrophobic surface: 429.603  Hydrophilic surface: 144.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.