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PUBCHEM-ZINC06060641

 MMsINC code: MMs03518159
Type: Neutral
Formula: C11H10N2O3
SMILES:   OC(=O)\C=C/C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6-,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.27191  SlogP: 0.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738936  Sterimol/B1: 2.3061  Sterimol/B2: 2.75354  Sterimol/B3: 3.24916
  Sterimol/B4: 4.70538  Sterimol/L: 15.0161 
 
 Surface and Volume Properties
  Accessible surface: 445.785  Positive charged surface: 251.479  Negative charged surface: 194.305  Volume: 203.625
  Hydrophobic surface: 280.728  Hydrophilic surface: 165.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.