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APOLLO-ZINC02389320

 MMsINC code: MMs00052199
Type: Neutral
Formula: C7H3F2NO
SMILES:   Fc1cc(N=C=O)cc(F)c1
InChI:   InChI=1/C7H3F2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0631 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: 3.47551e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 2.56171
  Sterimol/B4: 5.62305  Sterimol/L: 9.96862 
 
 Surface and Volume Properties
  Accessible surface: 295.841  Positive charged surface: 124.652  Negative charged surface: 171.189  Volume: 123.375
  Hydrophobic surface: 207.003  Hydrophilic surface: 88.838
 
 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.