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CHEMBLOCK-ZINC00127186

 MMsINC code: MMs00500488
Type: Neutral
Formula: C17H11FN4O
SMILES:   Fc1ccccc1C(=O)Nc1n(ncc1C#N)-c1ccccc1
InChI:   InChI=1/C17H11FN4O/c18-15-9-5-4-8-14(15)17(23)21-16-12(10-19)11-20-22(16)13-6-2-1-3-7-13/h1-9,11H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.3 g/mol  logS: -4.46595  SlogP: 3.13538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528417  Sterimol/B1: 2.46998  Sterimol/B2: 2.83697  Sterimol/B3: 3.13036
  Sterimol/B4: 8.74412  Sterimol/L: 13.979 
 
 Surface and Volume Properties
  Accessible surface: 520.307  Positive charged surface: 262.006  Negative charged surface: 258.301  Volume: 278.25
  Hydrophobic surface: 425.507  Hydrophilic surface: 94.8
 
 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.