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PUBCHEM-ZINC00184117

 MMsINC code: MMs02637419
Type: Neutral
Formula: C9H8N2O4
SMILES:   o1cccc1C(=O)N1CC(=O)NC(=O)C1
InChI:   InChI=1/C9H8N2O4/c12-7-4-11(5-8(13)10-7)9(14)6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.173 g/mol  logS: -1.88531  SlogP: -0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648084  Sterimol/B1: 2.29608  Sterimol/B2: 3.35506  Sterimol/B3: 4.09034
  Sterimol/B4: 4.47149  Sterimol/L: 12.1676 
 
 Surface and Volume Properties
  Accessible surface: 375.233  Positive charged surface: 204.958  Negative charged surface: 170.275  Volume: 173
  Hydrophobic surface: 196.167  Hydrophilic surface: 179.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.