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OTAVA-ZINC05032113

 MMsINC code: MMs02588161
Type: Neutral
Formula: C13H7BrINO
SMILES:   Ic1cc2c(noc2-c2ccc(Br)cc2)cc1
InChI:   InChI=1/C13H7BrINO/c14-9-3-1-8(2-4-9)13-11-7-10(15)5-6-12(11)16-17-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.013 g/mol  logS: -6.355  SlogP: 4.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426901  Sterimol/B1: 2.83888  Sterimol/B2: 3.09145  Sterimol/B3: 3.34647
  Sterimol/B4: 6.86738  Sterimol/L: 14.2953 
 
 Surface and Volume Properties
  Accessible surface: 478.357  Positive charged surface: 136.558  Negative charged surface: 337.05  Volume: 248
  Hydrophobic surface: 440.643  Hydrophilic surface: 37.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.