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CHEMBLOCK-ZINC00104044

 MMsINC code: MMs00497900
Type: Neutral
Formula: C14H7F3N2O2
SMILES:   FC(F)(F)c1cc(N2C(=O)c3c(cncc3)C2=O)ccc1
InChI:   InChI=1/C14H7F3N2O2/c15-14(16,17)8-2-1-3-9(6-8)19-12(20)10-4-5-18-7-11(10)13(19)21/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.216 g/mol  logS: -3.557  SlogP: 3.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00834582  Sterimol/B1: 2.50146  Sterimol/B2: 2.63485  Sterimol/B3: 2.6413
  Sterimol/B4: 6.31686  Sterimol/L: 14.534 
 
 Surface and Volume Properties
  Accessible surface: 450.828  Positive charged surface: 210.137  Negative charged surface: 240.691  Volume: 229.625
  Hydrophobic surface: 261.307  Hydrophilic surface: 189.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.