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IBS-ZINC00519532

 MMsINC code: MMs01744333
Type: Neutral
Formula: C6H8N6
SMILES:   [nH]1c2ncnc(N)c2nc1NC
InChI:   InChI=1/C6H8N6/c1-8-6-11-3-4(7)9-2-10-5(3)12-6/h2H,1H3,(H4,7,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -1.90228  SlogP: -0.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110991  Sterimol/B1: 2.37503  Sterimol/B2: 2.37508  Sterimol/B3: 3.93089
  Sterimol/B4: 4.02529  Sterimol/L: 11.1874 
 
 Surface and Volume Properties
  Accessible surface: 344.127  Positive charged surface: 286.125  Negative charged surface: 58.0022  Volume: 148.25
  Hydrophobic surface: 124.274  Hydrophilic surface: 219.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.