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PUBCHEM-ZINC05848558

 MMsINC code: MMs03415289
Type: Neutral
Formula: C6H12N2-2
SMILES:   [NH-]C1CC([NH-])CCC1
InChI:   InChI=1/C6H12N2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2/q-2/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.176 g/mol  logS: 0.02204  SlogP: 0.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20664  Sterimol/B1: 2.50874  Sterimol/B2: 2.59611  Sterimol/B3: 3.07864
  Sterimol/B4: 5.39869  Sterimol/L: 9.1895 
 
 Surface and Volume Properties
  Accessible surface: 293.088  Positive charged surface: 209.806  Negative charged surface: 83.2818  Volume: 123.375
  Hydrophobic surface: 187.649  Hydrophilic surface: 105.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.