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PUBCHEM-ZINC05783913

 MMsINC code: MMs03384535
Type: Neutral
Formula: C7H3BrINO
SMILES:   Ic1cc(cc(Br)c1O)C#N
InChI:   InChI=1/C7H3BrINO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.915 g/mol  logS: -3.45577  SlogP: 2.63098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104965  Sterimol/B1: 2.24313  Sterimol/B2: 2.47287  Sterimol/B3: 3.85521
  Sterimol/B4: 6.52128  Sterimol/L: 10.411 
 
 Surface and Volume Properties
  Accessible surface: 373.834  Positive charged surface: 103.817  Negative charged surface: 270.017  Volume: 175.125
  Hydrophobic surface: 260.513  Hydrophilic surface: 113.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.