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CHEMDIV-ZINC04678619

 MMsINC code: MMs00941777
Type: Neutral
Formula: C17H16ClFN3+
SMILES:   Clc1cc(ccc1)CNc1[nH+]cc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C17H15ClFN3/c1-22-16(13-5-7-15(19)8-6-13)11-21-17(22)20-10-12-3-2-4-14(18)9-12/h2-9,11H,10H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.787 g/mol  logS: -5.44927  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690384  Sterimol/B1: 2.23756  Sterimol/B2: 4.3221  Sterimol/B3: 4.40069
  Sterimol/B4: 5.65788  Sterimol/L: 17.6185 
 
 Surface and Volume Properties
  Accessible surface: 567.621  Positive charged surface: 334.352  Negative charged surface: 233.27  Volume: 297.75
  Hydrophobic surface: 484.609  Hydrophilic surface: 83.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00941778
CHEMDIV-ZINC04678619