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ENAMINE-ZINC06790252

 MMsINC code: MMs01699387
Type: Neutral
Formula: C16H11FN6O
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C16H11FN6O/c17-13-6-4-12(5-7-13)16-20-22-23(21-16)10-15(24)19-14-3-1-2-11(8-14)9-18/h1-8H,10H2,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.303 g/mol  logS: -4.55747  SlogP: 2.25598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816486  Sterimol/B1: 3.01565  Sterimol/B2: 4.19715  Sterimol/B3: 5.51456
  Sterimol/B4: 5.98826  Sterimol/L: 16.9923 
 
 Surface and Volume Properties
  Accessible surface: 566.099  Positive charged surface: 282.433  Negative charged surface: 283.667  Volume: 284.5
  Hydrophobic surface: 382.805  Hydrophilic surface: 183.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.