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PUBCHEM-ZINC06613593

 MMsINC code: MMs03818664
Type: Neutral
Formula: C5H10N2
SMILES:   N=1CC(N)CCC=1
InChI:   InChI=1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.149 g/mol  logS: 0.35825  SlogP: 0.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19368  Sterimol/B1: 2.84572  Sterimol/B2: 2.96663  Sterimol/B3: 2.99974
  Sterimol/B4: 4.15092  Sterimol/L: 8.35613 
 
 Surface and Volume Properties
  Accessible surface: 270.487  Positive charged surface: 225.921  Negative charged surface: 44.5654  Volume: 109
  Hydrophobic surface: 173.54  Hydrophilic surface: 96.947
 
 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


MMs03818665
PUBCHEM-ZINC06613593