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PUBCHEM-ZINC01256500

 MMsINC code: MMs02791308
Type: Neutral
Formula: C13H10INO2
SMILES:   Ic1cc(ccc1)-c1ccccc1C(=O)NO
InChI:   InChI=1/C13H10INO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(16)15-17/h1-8,17H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.132 g/mol  logS: -4.85829  SlogP: 3.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101174  Sterimol/B1: 2.53052  Sterimol/B2: 2.91349  Sterimol/B3: 4.75779
  Sterimol/B4: 8.25097  Sterimol/L: 12.5268 
 
 Surface and Volume Properties
  Accessible surface: 465.613  Positive charged surface: 203.568  Negative charged surface: 259.258  Volume: 238.125
  Hydrophobic surface: 364.046  Hydrophilic surface: 101.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.