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ACROSORGANICS-ZINC00152291

 MMsINC code: MMs00004578
Type: Neutral
Formula: C7H3F2NO
SMILES:   Fc1cccc(F)c1N=C=O
InChI:   InChI=1/C7H3F2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.103 g/mol  logS: -1.90515  SlogP: 1.9321  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.69618e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.36542
  Sterimol/B4: 4.85817  Sterimol/L: 9.95098 
 
 Surface and Volume Properties
  Accessible surface: 294.326  Positive charged surface: 135.641  Negative charged surface: 158.685  Volume: 123.125
  Hydrophobic surface: 207.116  Hydrophilic surface: 87.21
 
 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.