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PUBCHEM-ZINC02047520

 MMsINC code: MMs02865428
Type: Neutral
Formula: C6H12N2O2
SMILES:   OC(=O)CC/C(/N)=C(\N)/C
InChI:   InChI=1/C6H12N2O2/c1-4(7)5(8)2-3-6(9)10/h2-3,7-8H2,1H3,(H,9,10)/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: 0.62278  SlogP: 0.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104419  Sterimol/B1: 2.08414  Sterimol/B2: 2.80732  Sterimol/B3: 2.83432
  Sterimol/B4: 5.75584  Sterimol/L: 11.0219 
 
 Surface and Volume Properties
  Accessible surface: 333.007  Positive charged surface: 218.801  Negative charged surface: 114.205  Volume: 139.625
  Hydrophobic surface: 132.651  Hydrophilic surface: 200.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02865429
PUBCHEM-ZINC02047520