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PUBCHEM-ZINC05843941

 MMsINC code: MMs03412371
Type: Neutral
Formula: C4H9N2-
SMILES:   N1[N-]CCCC1
InChI:   InChI=1/C4H9N2/c1-2-4-6-5-3-1/h5H,1-4H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: 0.55003  SlogP: 0.6585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317193  Sterimol/B1: 2.47616  Sterimol/B2: 2.55309  Sterimol/B3: 3.2651
  Sterimol/B4: 4.4952  Sterimol/L: 7.80957 
 
 Surface and Volume Properties
  Accessible surface: 247.626  Positive charged surface: 182.054  Negative charged surface: 65.572  Volume: 94.875
  Hydrophobic surface: 190.605  Hydrophilic surface: 57.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  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.