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PUBCHEM-ZINC05819800

 MMsINC code: MMs03398881
Type: Neutral
Formula: C5H12N2
SMILES:   N(=NC)CCCC
InChI:   InChI=1/C5H12N2/c1-3-4-5-7-6-2/h3-5H2,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.86122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: -0.67416  SlogP: 1.8685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600462  Sterimol/B1: 2.32123  Sterimol/B2: 2.60055  Sterimol/B3: 2.74534
  Sterimol/B4: 3.75374  Sterimol/L: 11.6541 
 
 Surface and Volume Properties
  Accessible surface: 319.75  Positive charged surface: 261.551  Negative charged surface: 58.1981  Volume: 121.25
  Hydrophobic surface: 271.072  Hydrophilic surface: 48.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.