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KEYORGANICS-ZINC03135062

 MMsINC code: MMs02113608
Type: Neutral
Formula: C19H12Cl3FN3+
SMILES:   Clc1cc2n(Cc3ccc(F)cc3)c([nH+]c2cc1Cl)-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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.683 g/mol  logS: -7.67873  SlogP: 5.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174685  Sterimol/B1: 2.097  Sterimol/B2: 2.96822  Sterimol/B3: 5.45241
  Sterimol/B4: 8.27499  Sterimol/L: 14.5561 
 
 Surface and Volume Properties
  Accessible surface: 573.252  Positive charged surface: 255.881  Negative charged surface: 317.372  Volume: 340
  Hydrophobic surface: 516.901  Hydrophilic surface: 56.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02113609
KEYORGANICS-ZINC03135062