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ACROSORGANICS-ZINC04682891

 MMsINC code: MMs00018468
Type: Neutral
Formula: C4H10N2
SMILES:   N1CC(N)CC1
InChI:   InChI=1/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.138 g/mol  logS: 0.60055  SlogP: -0.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195059  Sterimol/B1: 2.28254  Sterimol/B2: 2.5462  Sterimol/B3: 2.9382
  Sterimol/B4: 4.75636  Sterimol/L: 7.75765 
 
 Surface and Volume Properties
  Accessible surface: 259.104  Positive charged surface: 230.276  Negative charged surface: 28.8274  Volume: 98
  Hydrophobic surface: 163.539  Hydrophilic surface: 95.565
 
 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


MMs00018469
ACROSORGANICS-ZINC04682891