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ASINEX-ZINC02559670

 MMsINC code: MMs00274801
Type: Neutral
Formula: C10H7FN2O
SMILES:   Fc1ccc(-n2ncc(c2)C=O)cc1
InChI:   InChI=1/C10H7FN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.177 g/mol  logS: -1.83988  SlogP: 1.8239  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.92223e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09946  Sterimol/B3: 2.48417
  Sterimol/B4: 5.04933  Sterimol/L: 13.204 
 
 Surface and Volume Properties
  Accessible surface: 370.85  Positive charged surface: 190.46  Negative charged surface: 180.389  Volume: 171.25
  Hydrophobic surface: 277.118  Hydrophilic surface: 93.732
 
 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.