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APOLLO-ZINC02577856

 MMsINC code: MMs00055313
Type: Neutral
Formula: C4H6ClN2+
SMILES:   Clc1[nH+]ccn1C
InChI:   InChI=1/C4H5ClN2/c1-7-3-2-6-4(7)5/h2-3H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.17026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.559 g/mol  logS: -1.19475  SlogP: 0.8518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427497  Sterimol/B1: 2.38011  Sterimol/B2: 2.38151  Sterimol/B3: 3.56928
  Sterimol/B4: 4.78687  Sterimol/L: 8.00071 
 
 Surface and Volume Properties
  Accessible surface: 273.475  Positive charged surface: 204.655  Negative charged surface: 68.8199  Volume: 106.25
  Hydrophobic surface: 159.818  Hydrophilic surface: 113.657
 
 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


MMs00055314
APOLLO-ZINC02577856