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KEYORGANICS-ZINC01386224

 MMsINC code: MMs02096498
Type: Neutral
Formula: C18H12ClFN4
SMILES:   Clc1ccc(cc1)C=1C=Nc2n(ncc2-c2ccc(F)cc2)C=1N
InChI:   InChI=1/C18H12ClFN4/c19-13-5-1-11(2-6-13)15-9-22-18-16(10-23-24(18)17(15)21)12-3-7-14(20)8-4-12/h1-10H,21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.773 g/mol  logS: -5.8837  SlogP: 4.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563609  Sterimol/B1: 2.68343  Sterimol/B2: 4.10893  Sterimol/B3: 4.24677
  Sterimol/B4: 4.36707  Sterimol/L: 18.1737 
 
 Surface and Volume Properties
  Accessible surface: 556.411  Positive charged surface: 291.35  Negative charged surface: 265.06  Volume: 298.75
  Hydrophobic surface: 469.345  Hydrophilic surface: 87.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.