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ALFAAESAR-ZINC00157127

 MMsINC code: MMs00020293
Type: Tautomer
Formula: C9H8ClN2+
SMILES:   Clc1ccccc1-n1cc[nH+]c1
InChI:   InChI=1/C9H7ClN2/c10-8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.63 g/mol  logS: -2.41687  SlogP: 1.9448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333312  Sterimol/B1: 2.32278  Sterimol/B2: 2.42814  Sterimol/B3: 3.03028
  Sterimol/B4: 6.00081  Sterimol/L: 11.427 
 
 Surface and Volume Properties
  Accessible surface: 357.083  Positive charged surface: 230.456  Negative charged surface: 126.628  Volume: 169.25
  Hydrophobic surface: 255.873  Hydrophilic surface: 101.21
 
 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:


MMs00020292
ALFAAESAR-ZINC00157127