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PUBCHEM-ZINC06205796

 MMsINC code: MMs03613520
Type: Neutral
Formula: C2H8N2O2
SMILES:   ON(O)NCC
InChI:   InChI=1/C2H8N2O2/c1-2-3-4(5)6/h3,5-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.04981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.098 g/mol  logS: 0.80418  SlogP: -0.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11486  Sterimol/B1: 2.31151  Sterimol/B2: 2.92486  Sterimol/B3: 2.92565
  Sterimol/B4: 3.38918  Sterimol/L: 8.98512 
 
 Surface and Volume Properties
  Accessible surface: 267.359  Positive charged surface: 182.451  Negative charged surface: 84.9083  Volume: 87.25
  Hydrophobic surface: 103.302  Hydrophilic surface: 164.057
 
 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.