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PUBCHEM-ZINC06524543

 MMsINC code: MMs03782598
Type: Neutral
Formula: C5H6N6
SMILES:   [nH]1ncc-2ncnc-2c1NN
InChI:   InChI=1/C5H6N6/c6-10-5-4-3(1-9-11-5)7-2-8-4/h1-2,10-11H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -0.55133  SlogP: -0.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812238  Sterimol/B1: 2.097  Sterimol/B2: 2.19712  Sterimol/B3: 2.78188
  Sterimol/B4: 6.04631  Sterimol/L: 9.25992 
 
 Surface and Volume Properties
  Accessible surface: 305.097  Positive charged surface: 210.499  Negative charged surface: 94.5978  Volume: 127.5
  Hydrophobic surface: 107.211  Hydrophilic surface: 197.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.