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NANOSIN-ZINC01509462

 MMsINC code: MMs02196279
Type: Tautomer
Formula: C13H14ClN2+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1)CCCC2
InChI:   InChI=1/C13H13ClN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h4-7,9H,1-3,8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.722 g/mol  logS: -3.40742  SlogP: 3.22527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345399  Sterimol/B1: 2.51269  Sterimol/B2: 2.5982  Sterimol/B3: 3.39113
  Sterimol/B4: 4.77506  Sterimol/L: 14.9898 
 
 Surface and Volume Properties
  Accessible surface: 453.053  Positive charged surface: 295.255  Negative charged surface: 157.798  Volume: 227.75
  Hydrophobic surface: 400.242  Hydrophilic surface: 52.811
 
 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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Parent related molecule:


MMs02196278
NANOSIN-ZINC01509462