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NCID-ZINC01711741

 MMsINC code: MMs02338696
Type: Neutral
Formula: C9H10ClN2+
SMILES:   Clc1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C9H9ClN2/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.646 g/mol  logS: -4.06406  SlogP: 2.25224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244728  Sterimol/B1: 2.37875  Sterimol/B2: 2.38123  Sterimol/B3: 2.56649
  Sterimol/B4: 5.53176  Sterimol/L: 11.5967 
 
 Surface and Volume Properties
  Accessible surface: 370.905  Positive charged surface: 206.766  Negative charged surface: 164.138  Volume: 172.625
  Hydrophobic surface: 287.536  Hydrophilic surface: 83.369
 
 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


MMs02338697
NCID-ZINC01711741