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PUBCHEM-ZINC05843355

 MMsINC code: MMs03412053
Type: Neutral
Formula: C7H14N2-2
SMILES:   [NH-]C1CCCCC1C[NH-]
InChI:   InChI=1/C7H14N2/c8-5-6-3-1-2-4-7(6)9/h6-9H,1-5H2/q-2/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.36774  SlogP: 1.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218071  Sterimol/B1: 2.32879  Sterimol/B2: 3.13173  Sterimol/B3: 3.33892
  Sterimol/B4: 5.19488  Sterimol/L: 9.92412 
 
 Surface and Volume Properties
  Accessible surface: 317.042  Positive charged surface: 239.163  Negative charged surface: 77.8783  Volume: 141
  Hydrophobic surface: 224.386  Hydrophilic surface: 92.656
 
 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.