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ACROSORGANICS-ZINC01577585

MMsINC code: MMs00009464

Type: Neutral
Formula: C5H12N2
SMILES:   N1CCCNCC1
InChI:   InChI=1/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.52497  SlogP: -0.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341935  Sterimol/B1: 2.60953  Sterimol/B2: 3.07523  Sterimol/B3: 3.47342
  Sterimol/B4: 3.6722  Sterimol/L: 7.87777 
 
 Surface and Volume Properties
  Accessible surface: 273.33  Positive charged surface: 245.54  Negative charged surface: 27.7891  Volume: 113.375
  Hydrophobic surface: 226.279  Hydrophilic surface: 47.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00009465
ACROSORGANICS-ZINC01577585


MMs00009466
ACROSORGANICS-ZINC01577585