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PUBCHEM-ZINC02766711

 MMsINC code: MMs02920342
Type: Neutral
Formula: C14H11F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C#N
InChI:   InChI=1/C14H11F3N4/c15-14(16,17)12-6-11(9-4-2-1-3-5-9)20-13-10(7-18)8-19-21(12)13/h1-5,8,11-12,20H,6H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.264 g/mol  logS: -3.37508  SlogP: 4.02598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312068  Sterimol/B1: 2.74604  Sterimol/B2: 4.40952  Sterimol/B3: 5.0631
  Sterimol/B4: 6.59772  Sterimol/L: 11.08 
 
 Surface and Volume Properties
  Accessible surface: 458.535  Positive charged surface: 219.555  Negative charged surface: 238.98  Volume: 246.5
  Hydrophobic surface: 259.512  Hydrophilic surface: 199.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.