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KEYORGANICS-ZINC01404493

 MMsINC code: MMs02108734
Type: Neutral
Formula: C17H12F4N4O
SMILES:   Fc1ccccc1C(=O)NN(C)c1nc(nc2c1cccc2)C(F)(F)F
InChI:   InChI=1/C17H12F4N4O/c1-25(24-15(26)10-6-2-4-8-12(10)18)14-11-7-3-5-9-13(11)22-16(23-14)17(19,20)21/h2-9H,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.302 g/mol  logS: -5.37189  SlogP: 3.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150842  Sterimol/B1: 1.969  Sterimol/B2: 5.30664  Sterimol/B3: 5.69541
  Sterimol/B4: 6.35118  Sterimol/L: 14.591 
 
 Surface and Volume Properties
  Accessible surface: 565.288  Positive charged surface: 268.429  Negative charged surface: 293.698  Volume: 301.25
  Hydrophobic surface: 400.998  Hydrophilic surface: 164.29
 
 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.