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ACROSORGANICS-ZINC00331618

 MMsINC code: MMs00006688
Type: Neutral
Formula: C5H5ClN2
SMILES:   Clc1ncc(N)cc1
InChI:   InChI=1/C5H5ClN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.562 g/mol  logS: -0.89317  SlogP: 1.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06168e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 2.49071
  Sterimol/B4: 4.72333  Sterimol/L: 9.77518 
 
 Surface and Volume Properties
  Accessible surface: 282.204  Positive charged surface: 149.769  Negative charged surface: 132.435  Volume: 112.375
  Hydrophobic surface: 197.689  Hydrophilic surface: 84.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.