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KEYORGANICS-ZINC03189839

 MMsINC code: MMs02113751
Type: Neutral
Formula: C6H8N6S
SMILES:   s1ccnc1-n1nnnc1N(C)C
InChI:   InChI=1/C6H8N6S/c1-11(2)5-8-9-10-12(5)6-7-3-4-13-6/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.238 g/mol  logS: -1.05385  SlogP: 0.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139864  Sterimol/B1: 2.38463  Sterimol/B2: 2.94787  Sterimol/B3: 4.74574
  Sterimol/B4: 5.44316  Sterimol/L: 10.8452 
 
 Surface and Volume Properties
  Accessible surface: 364.963  Positive charged surface: 223.752  Negative charged surface: 107.483  Volume: 169.25
  Hydrophobic surface: 296.716  Hydrophilic surface: 68.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.