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KEYORGANICS-ZINC01382095

 MMsINC code: MMs02094014
Type: Tautomer
Formula: C14H12F2N4
SMILES:   Fc1cc(F)ccc1Nc1nccc(N(C)C)c1C#N
InChI:   InChI=1/C14H12F2N4/c1-20(2)13-5-6-18-14(10(13)8-17)19-12-4-3-9(15)7-11(12)16/h3-7H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.274 g/mol  logS: -2.92662  SlogP: 3.04108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550991  Sterimol/B1: 2.41088  Sterimol/B2: 4.00584  Sterimol/B3: 4.53075
  Sterimol/B4: 5.50214  Sterimol/L: 14.5924 
 
 Surface and Volume Properties
  Accessible surface: 483.687  Positive charged surface: 306.681  Negative charged surface: 177.006  Volume: 246.375
  Hydrophobic surface: 400.342  Hydrophilic surface: 83.345
 
 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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Parent related molecule:


MMs02094013
KEYORGANICS-ZINC01382095