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NCID-ZINC01622237

 MMsINC code: MMs02270063
Type: Neutral
Formula: C6H9ClN4
SMILES:   Clc1nc(nc(N)c1N)CC
InChI:   InChI=1/C6H9ClN4/c1-2-3-10-5(7)4(8)6(9)11-3/h2,8H2,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.619 g/mol  logS: -1.28037  SlogP: 0.85677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065481  Sterimol/B1: 2.05036  Sterimol/B2: 3.39656  Sterimol/B3: 4.04347
  Sterimol/B4: 5.30935  Sterimol/L: 10.7105 
 
 Surface and Volume Properties
  Accessible surface: 348.801  Positive charged surface: 213.431  Negative charged surface: 135.37  Volume: 150
  Hydrophobic surface: 179.056  Hydrophilic surface: 169.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.