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KEYORGANICS-ZINC03135063

 MMsINC code: MMs02113611
Type: Tautomer
Formula: C19H11Cl3FN3
SMILES:   Clc1cc2n(Cc3cc(F)ccc3)c(nc2cc1Cl)-c1cccnc1Cl
InChI:   InChI=1/C19H11Cl3FN3/c20-14-8-16-17(9-15(14)21)26(10-11-3-1-4-12(23)7-11)19(25-16)13-5-2-6-24-18(13)22/h1-9H,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8547 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: 0.167178  Sterimol/B1: 3.30713  Sterimol/B2: 4.06777  Sterimol/B3: 4.5159
  Sterimol/B4: 7.70176  Sterimol/L: 14.8442 
 
 Surface and Volume Properties
  Accessible surface: 577.201  Positive charged surface: 222.509  Negative charged surface: 354.692  Volume: 334.125
  Hydrophobic surface: 534.337  Hydrophilic surface: 42.864
 
 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:


MMs02113610
KEYORGANICS-ZINC03135063