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ASINEX-ZINC04487636

 MMsINC code: MMs00341249
Type: Neutral
Formula: C13H9ClFN3
SMILES:   Clc1cccc(F)c1Cn1nnc2c1cccc2
InChI:   InChI=1/C13H9ClFN3/c14-10-4-3-5-11(15)9(10)8-18-13-7-2-1-6-12(13)16-17-18/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.687 g/mol  logS: -3.84784  SlogP: 3.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123973  Sterimol/B1: 2.4382  Sterimol/B2: 3.65837  Sterimol/B3: 4.32038
  Sterimol/B4: 5.33911  Sterimol/L: 12.4951 
 
 Surface and Volume Properties
  Accessible surface: 431.859  Positive charged surface: 192.014  Negative charged surface: 239.845  Volume: 226.625
  Hydrophobic surface: 370.55  Hydrophilic surface: 61.309
 
 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.