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PUBCHEM-ZINC01073964

 MMsINC code: MMs02764528
Type: Neutral
Formula: C20H13BrN4O
SMILES:   Brc1cc2c(nc(cc2C(=O)Nc2cccnc2)-c2cccnc2)cc1
InChI:   InChI=1/C20H13BrN4O/c21-14-5-6-18-16(9-14)17(20(26)24-15-4-2-8-23-12-15)10-19(25-18)13-3-1-7-22-11-13/h1-12H,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.255 g/mol  logS: -4.9127  SlogP: 4.7066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109931  Sterimol/B1: 2.54181  Sterimol/B2: 2.90537  Sterimol/B3: 3.61089
  Sterimol/B4: 10.032  Sterimol/L: 16.5544 
 
 Surface and Volume Properties
  Accessible surface: 610.392  Positive charged surface: 334.309  Negative charged surface: 265.012  Volume: 335.375
  Hydrophobic surface: 529.274  Hydrophilic surface: 81.118
 
 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.