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AURORAFEINCHEMIE-ZINC00133633

 MMsINC code: MMs00445903
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N\O)/C)cccc2
InChI:   InChI=1/C12H12N2O3/c1-7(13-17)10-11(15)8-5-3-4-6-9(8)14(2)12(10)16/h3-6,15,17H,1-2H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.9468  SlogP: 1.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770074  Sterimol/B1: 2.22471  Sterimol/B2: 4.40507  Sterimol/B3: 4.61797
  Sterimol/B4: 5.13938  Sterimol/L: 12.8451 
 
 Surface and Volume Properties
  Accessible surface: 429.915  Positive charged surface: 272.755  Negative charged surface: 157.16  Volume: 215.625
  Hydrophobic surface: 296.253  Hydrophilic surface: 133.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.