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PUBCHEM-ZINC05930538

 MMsINC code: MMs03449198
Type: Neutral
Formula: C20H18BrN5
SMILES:   Brc1cnc(nc1Nc1c(cc(cc1C)C)C)Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H18BrN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.303 g/mol  logS: -6.67756  SlogP: 5.52324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924378  Sterimol/B1: 2.32804  Sterimol/B2: 4.05656  Sterimol/B3: 4.67487
  Sterimol/B4: 9.70758  Sterimol/L: 18.0717 
 
 Surface and Volume Properties
  Accessible surface: 640.002  Positive charged surface: 342.576  Negative charged surface: 297.426  Volume: 357.125
  Hydrophobic surface: 523.621  Hydrophilic surface: 116.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.