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ACROSORGANICS-ZINC00152328

 MMsINC code: MMs00004605
Type: Neutral
Formula: C5H6ClN2+
SMILES:   Clc1[nH+]ccc(N)c1
InChI:   InChI=1/C5H5ClN2/c6-5-3-4(7)1-2-8-5/h1-3H,(H2,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.57 g/mol  logS: -0.86878  SlogP: 0.7363  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2913e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09752  Sterimol/B3: 2.55866
  Sterimol/B4: 5.62112  Sterimol/L: 8.61874 
 
 Surface and Volume Properties
  Accessible surface: 291.385  Positive charged surface: 173.513  Negative charged surface: 117.872  Volume: 117.375
  Hydrophobic surface: 171.384  Hydrophilic surface: 120.001
 
 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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Ions/Tautomers related molecules


MMs00004606
ACROSORGANICS-ZINC00152328