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PUBCHEM-ZINC00374700

 MMsINC code: MMs02666775
Type: Neutral
Formula: C11H10F3N3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)C1CC1)C
InChI:   InChI=1/C11H10F3N3/c1-6-4-10-15-8(7-2-3-7)5-9(11(12,13)14)17(10)16-6/h4-5,7H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.216 g/mol  logS: -2.90728  SlogP: 3.51072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527252  Sterimol/B1: 2.6531  Sterimol/B2: 2.76169  Sterimol/B3: 3.10645
  Sterimol/B4: 6.8462  Sterimol/L: 12.5518 
 
 Surface and Volume Properties
  Accessible surface: 434.337  Positive charged surface: 203.154  Negative charged surface: 231.183  Volume: 203.375
  Hydrophobic surface: 272.655  Hydrophilic surface: 161.682
 
 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.