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PUBCHEM-ZINC05115214

 MMsINC code: MMs03203305
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1N(CC)C(=O)NC=C1
InChI:   InChI=1/C6H8N2O2/c1-2-8-5(9)3-4-7-6(8)10/h3-4H,2H2,1H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.63427  SlogP: 0.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106655  Sterimol/B1: 2.06552  Sterimol/B2: 3.37641  Sterimol/B3: 3.95812
  Sterimol/B4: 3.97337  Sterimol/L: 9.99853 
 
 Surface and Volume Properties
  Accessible surface: 302.745  Positive charged surface: 179.863  Negative charged surface: 122.882  Volume: 127.875
  Hydrophobic surface: 176.361  Hydrophilic surface: 126.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.