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ACROSORGANICS-ZINC04716356

 MMsINC code: MMs00018517
Type: Neutral
Formula: C5H12N2
SMILES:   N1CCNCC1C
InChI:   InChI=1/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.39953  SlogP: -0.4323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159472  Sterimol/B1: 2.62573  Sterimol/B2: 3.05308  Sterimol/B3: 3.34027
  Sterimol/B4: 3.63501  Sterimol/L: 8.80427 
 
 Surface and Volume Properties
  Accessible surface: 284.444  Positive charged surface: 250.107  Negative charged surface: 34.3369  Volume: 114.25
  Hydrophobic surface: 205.832  Hydrophilic surface: 78.612
 
 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


MMs00018519
ACROSORGANICS-ZINC04716356


MMs00018518
ACROSORGANICS-ZINC04716356