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OAKWOOD-ZINC02169662

 MMsINC code: MMs02543338
Type: Neutral
Formula: C4H6N2
SMILES:   n1(N)cccc1
InChI:   InChI=1/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.47272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 82.106 g/mol  logS: 0.19197  SlogP: 0.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356585  Sterimol/B1: 2.097  Sterimol/B2: 2.20006  Sterimol/B3: 2.69237
  Sterimol/B4: 4.50537  Sterimol/L: 7.95181 
 
 Surface and Volume Properties
  Accessible surface: 247.191  Positive charged surface: 141.032  Negative charged surface: 106.159  Volume: 88.25
  Hydrophobic surface: 134.164  Hydrophilic surface: 113.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.