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ACROSORGANICS-ZINC02383954

MMsINC code: MMs00013458

Type: Neutral
Formula: C6H6INO
SMILES:   Ic1cccnc1OC
InChI:   InChI=1/C6H6INO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.024 g/mol  logS: -1.4799  SlogP: 1.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023636  Sterimol/B1: 2.37478  Sterimol/B2: 2.37532  Sterimol/B3: 3.86777
  Sterimol/B4: 5.81188  Sterimol/L: 9.7912 
 
 Surface and Volume Properties
  Accessible surface: 330.385  Positive charged surface: 191.812  Negative charged surface: 138.574  Volume: 144
  Hydrophobic surface: 314.256  Hydrophilic surface: 16.129
 
 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.