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ALFAAESAR-ZINC02548039

 MMsINC code: MMs00023521
Type: Neutral
Formula: C5H12N2
SMILES:   N1CCCCC1N
InChI:   InChI=1/C5H12N2/c6-5-3-1-2-4-7-5/h5,7H,1-4,6H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.31628  SlogP: 0.0447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218363  Sterimol/B1: 2.3929  Sterimol/B2: 2.58804  Sterimol/B3: 3.06742
  Sterimol/B4: 4.85132  Sterimol/L: 8.7471 
 
 Surface and Volume Properties
  Accessible surface: 280.584  Positive charged surface: 237.895  Negative charged surface: 42.6893  Volume: 112.75
  Hydrophobic surface: 190.04  Hydrophilic surface: 90.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00023523
ALFAAESAR-ZINC02548039


MMs00023522
ALFAAESAR-ZINC02548039