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ASINEX-ZINC06677279

 MMsINC code: MMs00442085
Type: Neutral
Formula: C8H9ClN3+
SMILES:   Clc1cc2nc([nH]c2cc1)C[NH3+]
InChI:   InChI=1/C8H8ClN3/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4,10H2,(H,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.46887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.634 g/mol  logS: -2.01122  SlogP: 1.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193109  Sterimol/B1: 2.24742  Sterimol/B2: 2.50673  Sterimol/B3: 3.45229
  Sterimol/B4: 4.48694  Sterimol/L: 12.2108 
 
 Surface and Volume Properties
  Accessible surface: 367.381  Positive charged surface: 228.5  Negative charged surface: 138.88  Volume: 163.875
  Hydrophobic surface: 248.232  Hydrophilic surface: 119.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00442086
ASINEX-ZINC06677279


MMs00442087
ASINEX-ZINC06677279