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IBS-ZINC06760360

 MMsINC code: MMs01970879
Type: Neutral
Formula: C8H10ClN6+
SMILES:   Clc1ccc(cc1)CN[NH+]1N=NN=C1N
InChI:   InChI=1/C8H9ClN6/c9-7-3-1-6(2-4-7)5-11-15-8(10)12-13-14-15/h1-4,11H,5H2,(H2,10,12,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.663 g/mol  logS: -2.28629  SlogP: 0.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681699  Sterimol/B1: 2.4876  Sterimol/B2: 3.06669  Sterimol/B3: 3.16153
  Sterimol/B4: 5.05744  Sterimol/L: 13.5368 
 
 Surface and Volume Properties
  Accessible surface: 417.546  Positive charged surface: 214.353  Negative charged surface: 171.234  Volume: 194
  Hydrophobic surface: 286.666  Hydrophilic surface: 130.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.