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MAYBRIDGE-ZINC00082730

 MMsINC code: MMs02129160
Type: Neutral
Formula: C13H12F3N3O2
SMILES:   FC(F)(F)c1n(ncc1C(OCC)=O)-c1ccc(N)cc1
InChI:   InChI=1/C13H12F3N3O2/c1-2-21-12(20)10-7-18-19(11(10)13(14,15)16)9-5-3-8(17)4-6-9/h3-7H,2,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.252 g/mol  logS: -3.17808  SlogP: 2.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200213  Sterimol/B1: 2.5079  Sterimol/B2: 2.86052  Sterimol/B3: 3.3573
  Sterimol/B4: 4.56322  Sterimol/L: 16.9201 
 
 Surface and Volume Properties
  Accessible surface: 495.963  Positive charged surface: 284.83  Negative charged surface: 211.133  Volume: 246.5
  Hydrophobic surface: 288.122  Hydrophilic surface: 207.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.