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PUBCHEM-ZINC02019595

 MMsINC code: MMs02855213
Type: Neutral
Formula: C4H12N2O2
SMILES:   OCCN(N)CCO
InChI:   InChI=1/C4H12N2O2/c5-6(1-3-7)2-4-8/h7-8H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.152 g/mol  logS: 1.06767  SlogP: -1.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228186  Sterimol/B1: 2.90834  Sterimol/B2: 3.101  Sterimol/B3: 3.33034
  Sterimol/B4: 3.87186  Sterimol/L: 8.91662 
 
 Surface and Volume Properties
  Accessible surface: 310.816  Positive charged surface: 262.566  Negative charged surface: 48.2499  Volume: 123.75
  Hydrophobic surface: 156.075  Hydrophilic surface: 154.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.