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OAKWOOD-ZINC02554055

 MMsINC code: MMs02545958
Type: Neutral
Formula: C8H9F3N4
SMILES:   FC(F)(F)c1nc(nc(c1)C1CC1)NN
InChI:   InChI=1/C8H9F3N4/c9-8(10,11)6-3-5(4-1-2-4)13-7(14-6)15-12/h3-4H,1-2,12H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.182 g/mol  logS: -2.41465  SlogP: 1.9699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640781  Sterimol/B1: 2.62094  Sterimol/B2: 3.3831  Sterimol/B3: 4.05201
  Sterimol/B4: 4.95628  Sterimol/L: 11.4988 
 
 Surface and Volume Properties
  Accessible surface: 400.554  Positive charged surface: 207.085  Negative charged surface: 193.469  Volume: 175.75
  Hydrophobic surface: 118.657  Hydrophilic surface: 281.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.