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CHEMBLOCK-ZINC00050699

 MMsINC code: MMs00488901
Type: Neutral
Formula: C9H9FN2O
SMILES:   Fc1ccccc1\C=N\NC(=O)C
InChI:   InChI=1/C9H9FN2O/c1-7(13)12-11-6-8-4-2-3-5-9(8)10/h2-6H,1H3,(H,12,13)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.182 g/mol  logS: -2.07259  SlogP: 1.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646176  Sterimol/B1: 2.37464  Sterimol/B2: 2.37546  Sterimol/B3: 3.89162
  Sterimol/B4: 3.90752  Sterimol/L: 13.4306 
 
 Surface and Volume Properties
  Accessible surface: 380.094  Positive charged surface: 221.362  Negative charged surface: 158.732  Volume: 167.625
  Hydrophobic surface: 295.044  Hydrophilic surface: 85.05
 
 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.