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ACROSORGANICS-ZINC00967323

 MMsINC code: MMs00008319
Type: Neutral
Formula: C4H6N4
SMILES:   n1cnc(N)cc1N
InChI:   InChI=1/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.0718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: -0.35202  SlogP: -0.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.7663e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 2.56488
  Sterimol/B4: 5.24937  Sterimol/L: 9.09208 
 
 Surface and Volume Properties
  Accessible surface: 265.243  Positive charged surface: 200.414  Negative charged surface: 64.8289  Volume: 102.75
  Hydrophobic surface: 52.7773  Hydrophilic surface: 212.4657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.