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ACROSORGANICS-ZINC01676249

 MMsINC code: MMs00010644
Type: Neutral
Formula: C4H3ClN2
SMILES:   Clc1ncccn1
InChI:   InChI=1/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.43529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.535 g/mol  logS: -1.62377  SlogP: 1.13  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.09362e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09904  Sterimol/B3: 3.62229
  Sterimol/B4: 3.62273  Sterimol/L: 9.01936 
 
 Surface and Volume Properties
  Accessible surface: 254.863  Positive charged surface: 132.193  Negative charged surface: 122.671  Volume: 96.375
  Hydrophobic surface: 216.079  Hydrophilic surface: 38.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.