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OAKWOOD-ZINC02766650

 MMsINC code: MMs02547911
Type: Neutral
Formula: C13H11F4N3
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2)C(C1)C(F)(F)F
InChI:   InChI=1/C13H11F4N3/c14-9-3-1-8(2-4-9)10-7-11(13(15,16)17)20-12(19-10)5-6-18-20/h1-6,10-11,19H,7H2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.244 g/mol  logS: -3.31913  SlogP: 4.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307691  Sterimol/B1: 3.32821  Sterimol/B2: 4.08378  Sterimol/B3: 4.69817
  Sterimol/B4: 4.85903  Sterimol/L: 11.3637 
 
 Surface and Volume Properties
  Accessible surface: 436.443  Positive charged surface: 219.378  Negative charged surface: 217.065  Volume: 229.25
  Hydrophobic surface: 306.176  Hydrophilic surface: 130.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.