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ENAMINE-ZINC00125651

 MMsINC code: MMs01224628
Type: Tautomer
Formula: C9H8F2N2
SMILES:   FC(F)n1c2c(nc1C)cccc2
InChI:   InChI=1/C9H8F2N2/c1-6-12-7-4-2-3-5-8(7)13(6)9(10)11/h2-5,9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.173 g/mol  logS: -1.77475  SlogP: 2.83532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289843  Sterimol/B1: 2.51137  Sterimol/B2: 2.56417  Sterimol/B3: 2.9175
  Sterimol/B4: 5.33188  Sterimol/L: 10.5148 
 
 Surface and Volume Properties
  Accessible surface: 351.387  Positive charged surface: 179.275  Negative charged surface: 172.112  Volume: 160.25
  Hydrophobic surface: 264.195  Hydrophilic surface: 87.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01224627
ENAMINE-ZINC00125651