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NCID-ZINC01560085

 MMsINC code: MMs02222582
Type: Neutral
Formula: C6H5ClN6
SMILES:   ClCc1nc2c(ncnc2N)nn1
InChI:   InChI=1/C6H5ClN6/c7-1-3-11-4-5(8)9-2-10-6(4)13-12-3/h2H,1H2,(H2,8,9,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.601 g/mol  logS: -1.89364  SlogP: 0.4022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319944  Sterimol/B1: 2.23551  Sterimol/B2: 2.97484  Sterimol/B3: 3.54204
  Sterimol/B4: 5.24787  Sterimol/L: 11.2406 
 
 Surface and Volume Properties
  Accessible surface: 353.733  Positive charged surface: 194.813  Negative charged surface: 158.92  Volume: 154.75
  Hydrophobic surface: 61.1017  Hydrophilic surface: 292.6313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.