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PUBCHEM-ZINC06556289

 MMsINC code: MMs03794190
Type: Neutral
Formula: C6H5ClN4
SMILES:   Clc1nc(nc2[nH]cnc12)C
InChI:   InChI=1/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.587 g/mol  logS: -2.50978  SlogP: 1.31472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186537  Sterimol/B1: 2.09686  Sterimol/B2: 2.51273  Sterimol/B3: 2.98898
  Sterimol/B4: 5.97925  Sterimol/L: 10.5017 
 
 Surface and Volume Properties
  Accessible surface: 327.566  Positive charged surface: 192.257  Negative charged surface: 135.309  Volume: 138.875
  Hydrophobic surface: 234.023  Hydrophilic surface: 93.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.