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PUBCHEM-ZINC01851479

 MMsINC code: MMs02825833
Type: Neutral
Formula: C5H14N2O2
SMILES:   OCC(CN)(CN)CO
InChI:   InChI=1/C5H14N2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.179 g/mol  logS: 1.48093  SlogP: -2.1252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403001  Sterimol/B1: 2.14749  Sterimol/B2: 3.92647  Sterimol/B3: 4.49902
  Sterimol/B4: 4.60537  Sterimol/L: 9.18953 
 
 Surface and Volume Properties
  Accessible surface: 317.53  Positive charged surface: 278.162  Negative charged surface: 39.3683  Volume: 135.875
  Hydrophobic surface: 125.467  Hydrophilic surface: 192.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02825834
PUBCHEM-ZINC01851479