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NCID-ZINC01558707

 MMsINC code: MMs02221643
Type: Neutral
Formula: C4H6N4O4
SMILES:   O=C1NC(=O)NC(NO)=C1NO
InChI:   InChI=1/C4H6N4O4/c9-3-1(7-11)2(8-12)5-4(10)6-3/h7,11-12H,(H3,5,6,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.116 g/mol  logS: 0.17714  SlogP: -2.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000864548  Sterimol/B1: 2.097  Sterimol/B2: 2.11698  Sterimol/B3: 3.44807
  Sterimol/B4: 5.04896  Sterimol/L: 9.25244 
 
 Surface and Volume Properties
  Accessible surface: 316.611  Positive charged surface: 198.232  Negative charged surface: 118.379  Volume: 125.625
  Hydrophobic surface: 9.49996  Hydrophilic surface: 307.11104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.