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PUBCHEM-ZINC06032417

 MMsINC code: MMs03505137
Type: Neutral
Formula: C4H8N2
SMILES:   N(C(C#N)C)C
InChI:   InChI=1/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: -0.06206  SlogP: 0.117884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217265  Sterimol/B1: 2.1841  Sterimol/B2: 2.74658  Sterimol/B3: 2.87136
  Sterimol/B4: 5.03914  Sterimol/L: 8.6229 
 
 Surface and Volume Properties
  Accessible surface: 262.066  Positive charged surface: 186.777  Negative charged surface: 75.289  Volume: 97.75
  Hydrophobic surface: 141.874  Hydrophilic surface: 120.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.