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PUBCHEM-ZINC02784022

 MMsINC code: MMs02925371
Type: Neutral
Formula: C14H14F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C
InChI:   InChI=1/C14H14F3N3/c1-9-7-13-18-11(10-5-3-2-4-6-10)8-12(14(15,16)17)20(13)19-9/h2-7,11-12,18H,8H2,1H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.281 g/mol  logS: -3.33754  SlogP: 4.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230852  Sterimol/B1: 2.64302  Sterimol/B2: 3.71433  Sterimol/B3: 4.41088
  Sterimol/B4: 6.48324  Sterimol/L: 12.9827 
 
 Surface and Volume Properties
  Accessible surface: 469.287  Positive charged surface: 243.276  Negative charged surface: 226.011  Volume: 243.25
  Hydrophobic surface: 340.239  Hydrophilic surface: 129.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.