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PUBCHEM-ZINC06761067

 MMsINC code: MMs03854360
Type: Neutral
Formula: C6H14N2O
SMILES:   OC1CC(N)CC(N)C1
InChI:   InChI=1/C6H14N2O/c7-4-1-5(8)3-6(9)2-4/h4-6,9H,1-3,7-8H2/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=3.97805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: 0.47513  SlogP: -0.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276768  Sterimol/B1: 2.5255  Sterimol/B2: 2.86128  Sterimol/B3: 3.72813
  Sterimol/B4: 4.90846  Sterimol/L: 8.83774 
 
 Surface and Volume Properties
  Accessible surface: 312.561  Positive charged surface: 257.405  Negative charged surface: 55.1559  Volume: 135.875
  Hydrophobic surface: 150.721  Hydrophilic surface: 161.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03854361
PUBCHEM-ZINC06761067