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PUBCHEM-ZINC05751362

 MMsINC code: MMs03370783
Type: Neutral
Formula: C4H8N2
SMILES:   NCC(C#N)C
InChI:   InChI=1/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.95724 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: 0.232635  Sterimol/B1: 2.22463  Sterimol/B2: 2.69222  Sterimol/B3: 3.1219
  Sterimol/B4: 5.0665  Sterimol/L: 8.35689 
 
 Surface and Volume Properties
  Accessible surface: 260.994  Positive charged surface: 181.456  Negative charged surface: 79.5376  Volume: 96.625
  Hydrophobic surface: 107.149  Hydrophilic surface: 153.845
 
 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.