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PUBCHEM-ZINC04501528

 MMsINC code: MMs03126345
Type: Neutral
Formula: C10H11FN2O
SMILES:   Fc1nc(N2CCC(=O)CC2)ccc1
InChI:   InChI=1/C10H11FN2O/c11-9-2-1-3-10(12-9)13-6-4-8(14)5-7-13/h1-3H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.209 g/mol  logS: -1.21568  SlogP: 1.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660675  Sterimol/B1: 2.49358  Sterimol/B2: 2.80661  Sterimol/B3: 3.27521
  Sterimol/B4: 4.99203  Sterimol/L: 12.1715 
 
 Surface and Volume Properties
  Accessible surface: 375.017  Positive charged surface: 226.475  Negative charged surface: 148.542  Volume: 178.875
  Hydrophobic surface: 293.998  Hydrophilic surface: 81.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.