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NCID-ZINC05015000

 MMsINC code: MMs02428559
Type: Neutral
Formula: C2H8N2O2
SMILES:   ONCCNO
InChI:   InChI=1/C2H8N2O2/c5-3-1-2-4-6/h3-6H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.098 g/mol  logS: 1.41996  SlogP: -1.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660059  Sterimol/B1: 2.11436  Sterimol/B2: 2.37519  Sterimol/B3: 2.37538
  Sterimol/B4: 3.00761  Sterimol/L: 10.3324 
 
 Surface and Volume Properties
  Accessible surface: 266.194  Positive charged surface: 197.594  Negative charged surface: 68.5998  Volume: 87.875
  Hydrophobic surface: 85.6736  Hydrophilic surface: 180.5204
 
 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: no related molecules available.