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NCID-ZINC01701572

 MMsINC code: MMs02331108
Type: Neutral
Formula: C13H8BrNO
SMILES:   Brc1cc2c(-c3c(NC2=O)cccc3)cc1
InChI:   InChI=1/C13H8BrNO/c14-8-5-6-9-10-3-1-2-4-12(10)15-13(16)11(9)7-8/h1-7H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.117 g/mol  logS: -5.22614  SlogP: 3.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3354e-07  Sterimol/B1: 2.16392  Sterimol/B2: 2.16808  Sterimol/B3: 2.47278
  Sterimol/B4: 6.44896  Sterimol/L: 13.6375 
 
 Surface and Volume Properties
  Accessible surface: 416.547  Positive charged surface: 161.414  Negative charged surface: 244.062  Volume: 215.875
  Hydrophobic surface: 350.581  Hydrophilic surface: 65.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.