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PUBCHEM-ZINC01259561

 MMsINC code: MMs02792422
Type: Neutral
Formula: C13H10INO2
SMILES:   Ic1ccc(cc1)-c1cc(ccc1)C(=O)NO
InChI:   InChI=1/C13H10INO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)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)=86.5267 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: 4.97159e-07  Sterimol/B1: 2.35734  Sterimol/B2: 2.35866  Sterimol/B3: 2.53553
  Sterimol/B4: 6.44778  Sterimol/L: 16.3881 
 
 Surface and Volume Properties
  Accessible surface: 471.043  Positive charged surface: 175.659  Negative charged surface: 284.313  Volume: 238
  Hydrophobic surface: 348.439  Hydrophilic surface: 122.604
 
 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.