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NCID-ZINC02025069

 MMsINC code: MMs02378067
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=Cc1cc2[n+]([O-])c(C)c([n+]([O-])c2cc1)C
InChI:   InChI=1/C11H10N2O3/c1-7-8(2)13(16)11-5-9(6-14)3-4-10(11)12(7)15/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -1.98355  SlogP: 0.53594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015198  Sterimol/B1: 2.51201  Sterimol/B2: 2.51369  Sterimol/B3: 3.20659
  Sterimol/B4: 5.75995  Sterimol/L: 12.4724 
 
 Surface and Volume Properties
  Accessible surface: 396.826  Positive charged surface: 206.41  Negative charged surface: 190.416  Volume: 196.625
  Hydrophobic surface: 276.947  Hydrophilic surface: 119.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.