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ASINEX-ZINC04385932

 MMsINC code: MMs00330611
Type: Neutral
Formula: C10H9ClFN2+
SMILES:   Clc1cccc(F)c1Cn1cc[nH+]c1
InChI:   InChI=1/C10H8ClFN2/c11-9-2-1-3-10(12)8(9)6-14-5-4-13-7-14/h1-5,7H,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.647 g/mol  logS: -2.65589  SlogP: 2.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155987  Sterimol/B1: 2.30883  Sterimol/B2: 3.59634  Sterimol/B3: 4.40212
  Sterimol/B4: 5.10899  Sterimol/L: 11.1796 
 
 Surface and Volume Properties
  Accessible surface: 383.034  Positive charged surface: 249.687  Negative charged surface: 133.348  Volume: 189.625
  Hydrophobic surface: 277.168  Hydrophilic surface: 105.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00330612
ASINEX-ZINC04385932