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KEYORGANICS-ZINC01396513

 MMsINC code: MMs02103425
Type: Neutral
Formula: C12H9IN2O2
SMILES:   Ic1ncccc1OC(=O)Nc1ccccc1
InChI:   InChI=1/C12H9IN2O2/c13-11-10(7-4-8-14-11)17-12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.12 g/mol  logS: -3.44076  SlogP: 3.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629536  Sterimol/B1: 3.26302  Sterimol/B2: 3.84975  Sterimol/B3: 3.88795
  Sterimol/B4: 5.71233  Sterimol/L: 14.1625 
 
 Surface and Volume Properties
  Accessible surface: 469.44  Positive charged surface: 227.419  Negative charged surface: 242.021  Volume: 233.5
  Hydrophobic surface: 408.853  Hydrophilic surface: 60.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.