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IFLAB-ZINC01912233

 MMsINC code: MMs01987925
Type: Neutral
Formula: C20H15BrN4
SMILES:   Brc1cc2c(ncnc2Nc2ccc(Nc3ccccc3)cc2)cc1
InChI:   InChI=1/C20H15BrN4/c21-14-6-11-19-18(12-14)20(23-13-22-19)25-17-9-7-16(8-10-17)24-15-4-2-1-3-5-15/h1-13,24H,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.272 g/mol  logS: -6.77671  SlogP: 5.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131345  Sterimol/B1: 2.7196  Sterimol/B2: 2.81279  Sterimol/B3: 4.61621
  Sterimol/B4: 6.3096  Sterimol/L: 18.5844 
 
 Surface and Volume Properties
  Accessible surface: 604.713  Positive charged surface: 305.424  Negative charged surface: 293.759  Volume: 333.625
  Hydrophobic surface: 514.847  Hydrophilic surface: 89.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.