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ENAMINE-ZINC03888592

 MMsINC code: MMs01529674
Type: Neutral
Formula: C5H6F2N2O
SMILES:   FC(F)n1ccnc1CO
InChI:   InChI=1/C5H6F2N2O/c6-5(7)9-2-1-8-4(9)3-10/h1-2,5,10H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.112 g/mol  logS: 0.43018  SlogP: 1.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104868  Sterimol/B1: 2.21849  Sterimol/B2: 2.66929  Sterimol/B3: 2.67619
  Sterimol/B4: 5.51714  Sterimol/L: 8.92374 
 
 Surface and Volume Properties
  Accessible surface: 299.279  Positive charged surface: 187.634  Negative charged surface: 111.645  Volume: 117.625
  Hydrophobic surface: 133.193  Hydrophilic surface: 166.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.