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CHEMBRIDGE-ZINC00064984

 MMsINC code: MMs00585531
Type: Neutral
Formula: C13H10INO2
SMILES:   Ic1ccc(\N=C\c2ccc(O)cc2O)cc1
InChI:   InChI=1/C13H10INO2/c14-10-2-4-11(5-3-10)15-8-9-1-6-12(16)7-13(9)17/h1-8,16-17H/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.132 g/mol  logS: -3.57724  SlogP: 3.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245556  Sterimol/B1: 2.22948  Sterimol/B2: 2.58506  Sterimol/B3: 3.11787
  Sterimol/B4: 4.99523  Sterimol/L: 16.6557 
 
 Surface and Volume Properties
  Accessible surface: 486.42  Positive charged surface: 233.609  Negative charged surface: 252.811  Volume: 239.375
  Hydrophobic surface: 385.46  Hydrophilic surface: 100.96
 
 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.