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PUBCHEM-ZINC05642383

 MMsINC code: MMs03332680
Type: Neutral
Formula: C10H7FIN3O
SMILES:   Ic1c[nH]nc1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C10H7FIN3O/c11-6-1-3-7(4-2-6)14-10(16)9-8(12)5-13-15-9/h1-5H,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.088 g/mol  logS: -3.23033  SlogP: 2.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186224  Sterimol/B1: 2.097  Sterimol/B2: 3.80159  Sterimol/B3: 4.26315
  Sterimol/B4: 4.71467  Sterimol/L: 13.926 
 
 Surface and Volume Properties
  Accessible surface: 434.715  Positive charged surface: 186.325  Negative charged surface: 248.389  Volume: 211.375
  Hydrophobic surface: 312.951  Hydrophilic surface: 121.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.