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ACROSORGANICS-ZINC01845610

 MMsINC code: MMs00012007
Type: Tautomer
Formula: C4H5ClN2
SMILES:   Clc1n(cnc1)C
InChI:   InChI=1/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.551 g/mol  logS: -0.92866  SlogP: 1.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505154  Sterimol/B1: 2.09993  Sterimol/B2: 2.51308  Sterimol/B3: 3.99512
  Sterimol/B4: 4.31378  Sterimol/L: 8.14095 
 
 Surface and Volume Properties
  Accessible surface: 269.199  Positive charged surface: 175.607  Negative charged surface: 93.5926  Volume: 103.5
  Hydrophobic surface: 249.912  Hydrophilic surface: 19.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00012006
ACROSORGANICS-ZINC01845610