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CHEMBLOCK-ZINC03664304

 MMsINC code: MMs00539597
Type: Neutral
Formula: C14H10FIN2O2
SMILES:   Ic1cc(\C=N\NC(=O)c2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C14H10FIN2O2/c15-11-3-1-9(2-4-11)14(20)18-17-8-10-7-12(16)5-6-13(10)19/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.148 g/mol  logS: -4.4627  SlogP: 2.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00127476  Sterimol/B1: 2.28675  Sterimol/B2: 2.42925  Sterimol/B3: 2.59925
  Sterimol/B4: 6.06052  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 522.553  Positive charged surface: 230.472  Negative charged surface: 292.081  Volume: 266
  Hydrophobic surface: 421.124  Hydrophilic surface: 101.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.