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CHEMBRIDGE-ZINC04865621

 MMsINC code: MMs00804826
Type: Neutral
Formula: C12H9BrN2O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C12H9BrN2O2/c13-9-4-8(6-14-7-9)12(17)15-10-2-1-3-11(16)5-10/h1-7,16H,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.12 g/mol  logS: -2.82517  SlogP: 2.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145489  Sterimol/B1: 2.39308  Sterimol/B2: 2.67009  Sterimol/B3: 2.95213
  Sterimol/B4: 5.53828  Sterimol/L: 14.6871 
 
 Surface and Volume Properties
  Accessible surface: 466.088  Positive charged surface: 236.7  Negative charged surface: 229.387  Volume: 228
  Hydrophobic surface: 359.422  Hydrophilic surface: 106.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.