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PUBCHEM-ZINC05829798

 MMsINC code: MMs03404775
Type: Neutral
Formula: C4H12N2O2
SMILES:   OCC(N)C(N)CO
InChI:   InChI=1/C4H12N2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2,5-6H2/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.152 g/mol  logS: 1.43182  SlogP: -2.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221273  Sterimol/B1: 2.43996  Sterimol/B2: 2.93989  Sterimol/B3: 3.32893
  Sterimol/B4: 3.69884  Sterimol/L: 10.3527 
 
 Surface and Volume Properties
  Accessible surface: 301.785  Positive charged surface: 242.231  Negative charged surface: 59.5548  Volume: 118.875
  Hydrophobic surface: 107.946  Hydrophilic surface: 193.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03404776
PUBCHEM-ZINC05829798