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ACROSORGANICS-ZINC04716358

 MMsINC code: MMs00018523
Type: Neutral
Formula: C5H12N2
SMILES:   N1CCN(CC1)C
InChI:   InChI=1/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.59579  SlogP: -0.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159769  Sterimol/B1: 2.53877  Sterimol/B2: 2.9088  Sterimol/B3: 3.57729
  Sterimol/B4: 3.5783  Sterimol/L: 8.45747 
 
 Surface and Volume Properties
  Accessible surface: 282.013  Positive charged surface: 271.168  Negative charged surface: 10.8445  Volume: 113.625
  Hydrophobic surface: 247.497  Hydrophilic surface: 34.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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


MMs00018524
ACROSORGANICS-ZINC04716358


MMs00018525
ACROSORGANICS-ZINC04716358