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KEYORGANICS-ZINC03135062

 MMsINC code: MMs02113609
Type: Tautomer
Formula: C19H11Cl3FN3
SMILES:   Clc1cc2n(Cc3ccc(F)cc3)c(nc2cc1Cl)-c1cccnc1Cl
InChI:   InChI=1/C19H11Cl3FN3/c20-14-8-16-17(9-15(14)21)26(10-11-3-5-12(23)6-4-11)19(25-16)13-2-1-7-24-18(13)22/h1-9H,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.675 g/mol  logS: -7.70312  SlogP: 6.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174914  Sterimol/B1: 2.69546  Sterimol/B2: 3.29844  Sterimol/B3: 5.87745
  Sterimol/B4: 8.27143  Sterimol/L: 14.8104 
 
 Surface and Volume Properties
  Accessible surface: 577.733  Positive charged surface: 226.96  Negative charged surface: 350.774  Volume: 335.75
  Hydrophobic surface: 533.05  Hydrophilic surface: 44.683
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02113608
KEYORGANICS-ZINC03135062