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PUBCHEM-ZINC05940982

 MMsINC code: MMs03454173
Type: Neutral
Formula: C4H8N6
SMILES:   n1cnc(N)c(N)c1NN
InChI:   InChI=1/C4H8N6/c5-2-3(6)8-1-9-4(2)10-7/h1H,5,7H2,(H3,6,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.15 g/mol  logS: -0.05283  SlogP: -1.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059367  Sterimol/B1: 2.09907  Sterimol/B2: 2.16484  Sterimol/B3: 2.56218
  Sterimol/B4: 6.02509  Sterimol/L: 10.1896 
 
 Surface and Volume Properties
  Accessible surface: 302.526  Positive charged surface: 235.918  Negative charged surface: 66.6079  Volume: 124.125
  Hydrophobic surface: 31.2419  Hydrophilic surface: 271.2841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.