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ASINEX-ZINC06677279

 MMsINC code: MMs00442087
Type: Tautomer
Formula: C8H10ClN3+2
SMILES:   Clc1cc2[nH]c([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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.642 g/mol  logS: -1.98683  SlogP: 0.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463585  Sterimol/B1: 2.46162  Sterimol/B2: 2.80392  Sterimol/B3: 3.29363
  Sterimol/B4: 4.73675  Sterimol/L: 12.6488 
 
 Surface and Volume Properties
  Accessible surface: 375.911  Positive charged surface: 248.759  Negative charged surface: 127.152  Volume: 167.5
  Hydrophobic surface: 221.002  Hydrophilic surface: 154.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00442085
ASINEX-ZINC06677279