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CHEMDIV-ZINC00070357

MMsINC code: MMs00830545

Type: Neutral
Formula: C10H10INO
SMILES:   Ic1ccc(NC(=O)C2CC2)cc1
InChI:   InChI=1/C10H10INO/c11-8-3-5-9(6-4-8)12-10(13)7-1-2-7/h3-7H,1-2H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.1 g/mol  logS: -2.88735  SlogP: 2.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477535  Sterimol/B1: 2.51558  Sterimol/B2: 2.76666  Sterimol/B3: 3.32194
  Sterimol/B4: 5.15686  Sterimol/L: 14.2245 
 
 Surface and Volume Properties
  Accessible surface: 424.524  Positive charged surface: 196.371  Negative charged surface: 228.154  Volume: 200.375
  Hydrophobic surface: 340.777  Hydrophilic surface: 83.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.