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PUBCHEM-ZINC06523610

 MMsINC code: MMs03781702
Type: Neutral
Formula: C6H8N2O2-2
SMILES:   O=C1N(C)C(=O)N(C)[CH-][CH-]1
InChI:   InChI=1/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.50159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: 0.03894  SlogP: -0.12372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514068  Sterimol/B1: 2.34764  Sterimol/B2: 2.51922  Sterimol/B3: 3.02907
  Sterimol/B4: 5.24385  Sterimol/L: 9.48925 
 
 Surface and Volume Properties
  Accessible surface: 305.449  Positive charged surface: 175.16  Negative charged surface: 130.288  Volume: 129.75
  Hydrophobic surface: 190.987  Hydrophilic surface: 114.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.