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PUBCHEM-ZINC06567243

 MMsINC code: MMs03801245
Type: Neutral
Formula: C8H5N3O4
SMILES:   O=C1N=C2C=C(N(O)O)C=CC2=NC1=O
InChI:   InChI=1/C8H5N3O4/c12-7-8(13)10-6-3-4(11(14)15)1-2-5(6)9-7/h1-3,14-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.145 g/mol  logS: -1.89041  SlogP: -0.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.19189e-07  Sterimol/B1: 2.09749  Sterimol/B2: 2.09779  Sterimol/B3: 2.92859
  Sterimol/B4: 5.25976  Sterimol/L: 12.3908 
 
 Surface and Volume Properties
  Accessible surface: 359.564  Positive charged surface: 166.094  Negative charged surface: 193.47  Volume: 162.625
  Hydrophobic surface: 114.452  Hydrophilic surface: 245.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.