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NCID-ZINC01691595

 MMsINC code: MMs02323625
Type: Neutral
Formula: C11H10N2O4
SMILES:   OC(=O)CCc1c2cc([N+](=O)[O-])ccc2[nH]c1
InChI:   InChI=1/C11H10N2O4/c14-11(15)4-1-7-6-12-10-3-2-8(13(16)17)5-9(7)10/h2-3,5-6,12H,1,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.211 g/mol  logS: -2.3778  SlogP: 2.09327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545931  Sterimol/B1: 2.63564  Sterimol/B2: 3.1832  Sterimol/B3: 4.99262
  Sterimol/B4: 5.11311  Sterimol/L: 12.6715 
 
 Surface and Volume Properties
  Accessible surface: 429.856  Positive charged surface: 212.306  Negative charged surface: 212.828  Volume: 202.5
  Hydrophobic surface: 200.978  Hydrophilic surface: 228.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02323626
NCID-ZINC01691595