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KEYORGANICS-ZINC01391417

 MMsINC code: MMs02099933
Type: Neutral
Formula: C14H11F3N2O3
SMILES:   FC(F)(F)c1cc(Oc2ccc(OC)cc2)c(nc1)C(=O)N
InChI:   InChI=1/C14H11F3N2O3/c1-21-9-2-4-10(5-3-9)22-11-6-8(14(15,16)17)7-19-12(11)13(18)20/h2-7H,1H3,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.247 g/mol  logS: -3.42142  SlogP: 3.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849364  Sterimol/B1: 2.59033  Sterimol/B2: 4.49458  Sterimol/B3: 4.99611
  Sterimol/B4: 5.39413  Sterimol/L: 14.5011 
 
 Surface and Volume Properties
  Accessible surface: 508.762  Positive charged surface: 292.511  Negative charged surface: 216.251  Volume: 254.5
  Hydrophobic surface: 273.304  Hydrophilic surface: 235.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.