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KEYORGANICS-ZINC04105195

 MMsINC code: MMs02123001
Type: Neutral
Formula: C16H13ClFN3O
SMILES:   Clc1ccc(cc1)C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C16H13ClFN3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.751 g/mol  logS: -4.23992  SlogP: 3.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273108  Sterimol/B1: 2.95034  Sterimol/B2: 3.66278  Sterimol/B3: 5.03383
  Sterimol/B4: 5.967  Sterimol/L: 14.1196 
 
 Surface and Volume Properties
  Accessible surface: 503.723  Positive charged surface: 258.551  Negative charged surface: 245.172  Volume: 279.25
  Hydrophobic surface: 415.608  Hydrophilic surface: 88.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.