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CHEMBLOCK-ZINC01424497

 MMsINC code: MMs00520234
Type: Neutral
Formula: C13H9FN2O
SMILES:   Fc1ccccc1Nc1oc2c(n1)cccc2
InChI:   InChI=1/C13H9FN2O/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.226 g/mol  logS: -4.53193  SlogP: 3.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00343806  Sterimol/B1: 2.28444  Sterimol/B2: 2.35851  Sterimol/B3: 3.84747
  Sterimol/B4: 4.22427  Sterimol/L: 14.184 
 
 Surface and Volume Properties
  Accessible surface: 425.836  Positive charged surface: 230.083  Negative charged surface: 195.753  Volume: 206.5
  Hydrophobic surface: 362.225  Hydrophilic surface: 63.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.