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PUBCHEM-ZINC06252276

 MMsINC code: MMs03639648
Type: Neutral
Formula: C20H16BrN3O2
SMILES:   Brc1cc(cc(\C=N\NC(=O)c2ccncc2)c1O)Cc1ccccc1
InChI:   InChI=1/C20H16BrN3O2/c21-18-12-15(10-14-4-2-1-3-5-14)11-17(19(18)25)13-23-24-20(26)16-6-8-22-9-7-16/h1-9,11-13,25H,10H2,(H,24,26)/b23-13+

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Potential Energy
Epot(MMFF94)=111.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.271 g/mol  logS: -5.12483  SlogP: 3.90437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042449  Sterimol/B1: 2.25635  Sterimol/B2: 3.11332  Sterimol/B3: 5.35949
  Sterimol/B4: 8.66778  Sterimol/L: 18.8136 
 
 Surface and Volume Properties
  Accessible surface: 644.701  Positive charged surface: 363.948  Negative charged surface: 280.753  Volume: 349.75
  Hydrophobic surface: 532.648  Hydrophilic surface: 112.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.