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PUBCHEM-ZINC06119029

 MMsINC code: MMs03548009
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(CO)C(=O)N(C=C1)CO
InChI:   InChI=1/C6H8N2O4/c9-3-7-2-1-5(11)8(4-10)6(7)12/h1-2,9-10H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.1816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.79301  SlogP: -1.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710213  Sterimol/B1: 2.46116  Sterimol/B2: 2.55863  Sterimol/B3: 2.77873
  Sterimol/B4: 5.66083  Sterimol/L: 10.3284 
 
 Surface and Volume Properties
  Accessible surface: 337.142  Positive charged surface: 213.514  Negative charged surface: 123.628  Volume: 142.25
  Hydrophobic surface: 137.849  Hydrophilic surface: 199.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.