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BACHEM-ZINC02392337

 MMsINC code: MMs00483169
Type: Neutral
Formula: C6H6INO
SMILES:   Ic1ncc(OC)cc1
InChI:   InChI=1/C6H6INO/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6603 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: 0.0215455  Sterimol/B1: 2.37394  Sterimol/B2: 2.37518  Sterimol/B3: 3.83461
  Sterimol/B4: 3.88886  Sterimol/L: 11.5302 
 
 Surface and Volume Properties
  Accessible surface: 331.973  Positive charged surface: 170.864  Negative charged surface: 161.11  Volume: 143.125
  Hydrophobic surface: 301.752  Hydrophilic surface: 30.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.