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IFLAB-ZINC03866616

 MMsINC code: MMs02006034
Type: Neutral
Formula: C11H14ClN2+
SMILES:   Clc1cc(NC2=[NH+]CCC2)c(cc1)C
InChI:   InChI=1/C11H13ClN2/c1-8-4-5-9(12)7-10(8)14-11-3-2-6-13-11/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.7 g/mol  logS: -2.78464  SlogP: 1.33322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585066  Sterimol/B1: 1.969  Sterimol/B2: 2.66545  Sterimol/B3: 3.37479
  Sterimol/B4: 8.00554  Sterimol/L: 12.1078 
 
 Surface and Volume Properties
  Accessible surface: 427.712  Positive charged surface: 268.899  Negative charged surface: 158.813  Volume: 205.5
  Hydrophobic surface: 380.478  Hydrophilic surface: 47.234
 
 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


MMs02006035
IFLAB-ZINC03866616