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PUBCHEM-ZINC01257603

 MMsINC code: MMs02791764
Type: Neutral
Formula: C13H10INO2
SMILES:   Ic1ccccc1-c1ccccc1C(=O)NO
InChI:   InChI=1/C13H10INO2/c14-12-8-4-3-6-10(12)9-5-1-2-7-11(9)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)=107.759 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: 0.129788  Sterimol/B1: 2.52476  Sterimol/B2: 3.52537  Sterimol/B3: 4.70355
  Sterimol/B4: 8.27676  Sterimol/L: 11.7943 
 
 Surface and Volume Properties
  Accessible surface: 439.787  Positive charged surface: 207.363  Negative charged surface: 231.04  Volume: 235.125
  Hydrophobic surface: 348.171  Hydrophilic surface: 91.616
 
 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.