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ASINEX-ZINC00249162

 MMsINC code: MMs00099161
Type: Neutral
Formula: C6H9ClN4
SMILES:   Clc1ncnc(N(C)C)c1N
InChI:   InChI=1/C6H9ClN4/c1-11(2)6-4(8)5(7)9-3-10-6/h3H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.619 g/mol  logS: -1.29284  SlogP: 0.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229944  Sterimol/B1: 2.36104  Sterimol/B2: 3.85999  Sterimol/B3: 4.72711
  Sterimol/B4: 4.79068  Sterimol/L: 10.3759 
 
 Surface and Volume Properties
  Accessible surface: 348.242  Positive charged surface: 253.884  Negative charged surface: 94.358  Volume: 154
  Hydrophobic surface: 238.942  Hydrophilic surface: 109.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.