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PUBCHEM-ZINC05567694

 MMsINC code: MMs03309012
Type: Ionized
Formula: C8H8ClN2+
SMILES:   Clc1cc(ccc1C[NH3+])C#N
InChI:   InChI=1/C8H7ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,5,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.619 g/mol  logS: -2.11063  SlogP: 1.21998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655013  Sterimol/B1: 2.59207  Sterimol/B2: 2.78369  Sterimol/B3: 2.91166
  Sterimol/B4: 5.79581  Sterimol/L: 11.8651 
 
 Surface and Volume Properties
  Accessible surface: 348.448  Positive charged surface: 196.784  Negative charged surface: 151.665  Volume: 159
  Hydrophobic surface: 196.636  Hydrophilic surface: 151.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03309011
PUBCHEM-ZINC05567694