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KEYORGANICS-ZINC03111123

 MMsINC code: MMs02112534
Type: Neutral
Formula: C16H11F3N4O
SMILES:   Fc1cc(F)ccc1NC(=O)c1nc(n(n1)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H11F3N4O/c1-9-20-15(22-23(9)12-5-2-10(17)3-6-12)16(24)21-14-7-4-11(18)8-13(14)19/h2-8H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.285 g/mol  logS: -4.38029  SlogP: 3.24532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266  Sterimol/B1: 2.2779  Sterimol/B2: 2.88795  Sterimol/B3: 2.97165
  Sterimol/B4: 6.78329  Sterimol/L: 17.9797 
 
 Surface and Volume Properties
  Accessible surface: 547.967  Positive charged surface: 259.238  Negative charged surface: 288.728  Volume: 277.5
  Hydrophobic surface: 466.892  Hydrophilic surface: 81.075
 
 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.