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PUBCHEM-ZINC05735095

 MMsINC code: MMs03365157
Type: Neutral
Formula: C4H8N2
SMILES:   NCC(C#N)C
InChI:   InChI=1/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.14045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.25704  SlogP: 0.104784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193298  Sterimol/B1: 2.12263  Sterimol/B2: 2.59311  Sterimol/B3: 3.13072
  Sterimol/B4: 4.87826  Sterimol/L: 8.5656 
 
 Surface and Volume Properties
  Accessible surface: 258.178  Positive charged surface: 175.42  Negative charged surface: 82.7575  Volume: 96.375
  Hydrophobic surface: 108.578  Hydrophilic surface: 149.6
 
 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.