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COMGENEX-ZINC06773117

 MMsINC code: MMs01204996
Type: Neutral
Formula: C16H18F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(on1)CCNC(=O)CC(C)C
InChI:   InChI=1/C16H18F3N3O2/c1-10(2)9-13(23)20-8-7-14-21-15(22-24-14)11-3-5-12(6-4-11)16(17,18)19/h3-6,10H,7-9H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.333 g/mol  logS: -5.68745  SlogP: 3.77167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274543  Sterimol/B1: 2.97968  Sterimol/B2: 3.41886  Sterimol/B3: 3.70032
  Sterimol/B4: 4.67327  Sterimol/L: 20.21 
 
 Surface and Volume Properties
  Accessible surface: 605.027  Positive charged surface: 331.027  Negative charged surface: 274  Volume: 298.375
  Hydrophobic surface: 370.856  Hydrophilic surface: 234.171
 
 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.