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IFLAB-ZINC00065139

 MMsINC code: MMs01972498
Type: Neutral
Formula: C5H5ClN2
SMILES:   Clc1cccnc1N
InChI:   InChI=1/C5H5ClN2/c6-4-2-1-3-8-5(4)7/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.437 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: 4.52147e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09758  Sterimol/B3: 3.61642
  Sterimol/B4: 4.36438  Sterimol/L: 8.58347 
 
 Surface and Volume Properties
  Accessible surface: 279.508  Positive charged surface: 155.169  Negative charged surface: 124.34  Volume: 112.625
  Hydrophobic surface: 197.202  Hydrophilic surface: 82.306
 
 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


MMs01972499
IFLAB-ZINC00065139