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PUBCHEM-ZINC04576633

 MMsINC code: MMs03136925
Type: Neutral
Formula: C6H3F2NO
SMILES:   Fc1cccc(F)c1N=O
InChI:   InChI=1/C6H3F2NO/c7-4-2-1-3-5(8)6(4)9-10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.092 g/mol  logS: -2.43178  SlogP: 2.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.75865e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 3.46492
  Sterimol/B4: 4.63489  Sterimol/L: 9.06606 
 
 Surface and Volume Properties
  Accessible surface: 275.368  Positive charged surface: 96.9928  Negative charged surface: 178.375  Volume: 111.5
  Hydrophobic surface: 266.869  Hydrophilic surface: 8.499
 
 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.