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NCID-ZINC00003177

 MMsINC code: MMs02212837
Type: Neutral
Formula: C9H10F3N3
SMILES:   FC(F)(F)c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C9H10F3N3/c1-15(2)14-13-8-5-3-7(4-6-8)9(10,11)12/h3-6H,1-2H3/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.194 g/mol  logS: -2.28324  SlogP: 3.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200787  Sterimol/B1: 2.51463  Sterimol/B2: 2.71389  Sterimol/B3: 2.81401
  Sterimol/B4: 4.88882  Sterimol/L: 13.2599 
 
 Surface and Volume Properties
  Accessible surface: 421.001  Positive charged surface: 236.996  Negative charged surface: 184.005  Volume: 185.125
  Hydrophobic surface: 317.133  Hydrophilic surface: 103.868
 
 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.