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ASINEX-ZINC01340636

 MMsINC code: MMs00239745
Type: Neutral
Formula: C16H16FN3O
SMILES:   Fc1ccccc1Nc1ncccc1C(=O)N1CCCC1
InChI:   InChI=1/C16H16FN3O/c17-13-7-1-2-8-14(13)19-15-12(6-5-9-18-15)16(21)20-10-3-4-11-20/h1-2,5-9H,3-4,10-11H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.322 g/mol  logS: -2.94582  SlogP: 3.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535958  Sterimol/B1: 2.74438  Sterimol/B2: 4.01878  Sterimol/B3: 4.56966
  Sterimol/B4: 5.27393  Sterimol/L: 15.118 
 
 Surface and Volume Properties
  Accessible surface: 504.927  Positive charged surface: 340.617  Negative charged surface: 164.311  Volume: 268
  Hydrophobic surface: 461.352  Hydrophilic surface: 43.575
 
 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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Ions/Tautomers related molecules: no related molecules available.