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CHEMBRIDGE-ZINC00151528

 MMsINC code: MMs00592466
Type: Neutral
Formula: C14H12ClN2+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1)C=CC(=C2)C
InChI:   InChI=1/C14H11ClN2/c1-10-6-7-17-9-13(16-14(17)8-10)11-2-4-12(15)5-3-11/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.717 g/mol  logS: -4.0512  SlogP: 3.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146726  Sterimol/B1: 2.3251  Sterimol/B2: 2.65432  Sterimol/B3: 2.93305
  Sterimol/B4: 5.12979  Sterimol/L: 15.9188 
 
 Surface and Volume Properties
  Accessible surface: 469.339  Positive charged surface: 273.898  Negative charged surface: 195.442  Volume: 234.625
  Hydrophobic surface: 398.673  Hydrophilic surface: 70.666
 
 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


MMs00592467
CHEMBRIDGE-ZINC00151528