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PUBCHEM-ZINC05819130

 MMsINC code: MMs03398267
Type: Neutral
Formula: C14H12F3N3O2
SMILES:   FC(F)(F)c1ccccc1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C14H12F3N3O2/c15-14(16,17)8-4-2-1-3-7(8)11-12-9(18-6-19-12)5-10(20-11)13(21)22/h1-4,6,10-11,20H,5H2,(H,18,19)(H,21,22)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.263 g/mol  logS: -3.0396  SlogP: 2.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31671  Sterimol/B1: 2.36711  Sterimol/B2: 2.66079  Sterimol/B3: 5.6186
  Sterimol/B4: 6.38284  Sterimol/L: 12.1337 
 
 Surface and Volume Properties
  Accessible surface: 460.496  Positive charged surface: 282.713  Negative charged surface: 177.783  Volume: 250.75
  Hydrophobic surface: 258.409  Hydrophilic surface: 202.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.