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CHEMBRIDGE-ZINC04827593

 MMsINC code: MMs00794242
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1cc(N=Nc2cc(ccc2O)C)ccc1
InChI:   InChI=1/C13H11BrN2O/c1-9-5-6-13(17)12(7-9)16-15-11-4-2-3-10(14)8-11/h2-8,17H,1H3/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -4.48004  SlogP: 4.87852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00652389  Sterimol/B1: 2.10569  Sterimol/B2: 2.20333  Sterimol/B3: 2.50114
  Sterimol/B4: 6.78461  Sterimol/L: 14.088 
 
 Surface and Volume Properties
  Accessible surface: 490.801  Positive charged surface: 226.561  Negative charged surface: 264.24  Volume: 240.625
  Hydrophobic surface: 445.673  Hydrophilic surface: 45.128
 
 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.