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CHEMDIV-ZINC00054844

 MMsINC code: MMs00830126
Type: Neutral
Formula: C16H13BrN2O2
SMILES:   Brc1ccc(cc1)-c1c[nH]nc1-c1ccc(OC)cc1O
InChI:   InChI=1/C16H13BrN2O2/c1-21-12-6-7-13(15(20)8-12)16-14(9-18-19-16)10-2-4-11(17)5-3-10/h2-9,20H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.196 g/mol  logS: -5.4213  SlogP: 4.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125017  Sterimol/B1: 2.55657  Sterimol/B2: 4.37377  Sterimol/B3: 5.6278
  Sterimol/B4: 6.79038  Sterimol/L: 12.759 
 
 Surface and Volume Properties
  Accessible surface: 534.102  Positive charged surface: 294.103  Negative charged surface: 239.999  Volume: 282.875
  Hydrophobic surface: 403.192  Hydrophilic surface: 130.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.