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APOLLO-ZINC00111508

 MMsINC code: MMs00042870
Type: Tautomer
Formula: C9H8ClN2+
SMILES:   Clc1ccc(cc1)-c1[nH+]c[nH]c1
InChI:   InChI=1/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.63 g/mol  logS: -3.09418  SlogP: 2.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35651e-07  Sterimol/B1: 2.09736  Sterimol/B2: 2.09838  Sterimol/B3: 2.46026
  Sterimol/B4: 4.86829  Sterimol/L: 12.4957 
 
 Surface and Volume Properties
  Accessible surface: 360.227  Positive charged surface: 219.985  Negative charged surface: 140.242  Volume: 167.75
  Hydrophobic surface: 248.826  Hydrophilic surface: 111.401
 
 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:


MMs00042869
APOLLO-ZINC00111508