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CHEMSTAR-ZINC04545206

 MMsINC code: MMs01116620
Type: Neutral
Formula: C9H10N2O4
SMILES:   o1cccc1\C=C\C(=O)NNC(OC)=O
InChI:   InChI=1/C9H10N2O4/c1-14-9(13)11-10-8(12)5-4-7-3-2-6-15-7/h2-6H,1H3,(H,10,12)(H,11,13)/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.14971  SlogP: 0.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00405039  Sterimol/B1: 2.37499  Sterimol/B2: 2.37512  Sterimol/B3: 2.85282
  Sterimol/B4: 5.31247  Sterimol/L: 15.2939 
 
 Surface and Volume Properties
  Accessible surface: 431.399  Positive charged surface: 253.557  Negative charged surface: 177.841  Volume: 188.5
  Hydrophobic surface: 295.368  Hydrophilic surface: 136.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.