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NCID-ZINC01556994

 MMsINC code: MMs02220302
Type: Neutral
Formula: C8H8F3N3
SMILES:   Fc1cc(F)cc(F)c1N=NN(C)C
InChI:   InChI=1/C8H8F3N3/c1-14(2)13-12-8-6(10)3-5(9)4-7(8)11/h3-4H,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.167 g/mol  logS: -2.11163  SlogP: 2.6642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160276  Sterimol/B1: 2.37532  Sterimol/B2: 2.51554  Sterimol/B3: 2.7594
  Sterimol/B4: 5.19451  Sterimol/L: 12.4774 
 
 Surface and Volume Properties
  Accessible surface: 384.715  Positive charged surface: 242.605  Negative charged surface: 142.109  Volume: 168.125
  Hydrophobic surface: 383.329  Hydrophilic surface: 1.386
 
 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.