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ACROSORGANICS-ZINC00152313

 MMsINC code: MMs00004592
Type: Neutral
Formula: C8H3F4NO
SMILES:   Fc1ccc(cc1N=C=O)C(F)(F)F
InChI:   InChI=1/C8H3F4NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.11 g/mol  logS: -2.66672  SlogP: 3.1233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029623  Sterimol/B1: 2.63744  Sterimol/B2: 2.63869  Sterimol/B3: 3.0116
  Sterimol/B4: 4.82519  Sterimol/L: 11.1959 
 
 Surface and Volume Properties
  Accessible surface: 335.197  Positive charged surface: 115.263  Negative charged surface: 219.934  Volume: 145.75
  Hydrophobic surface: 141.554  Hydrophilic surface: 193.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.