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AURORAFEINCHEMIE-ZINC06666075

 MMsINC code: MMs00478397
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC=1c2c(N(C)C(=O)C=1/C(=N\OC)/C)cccc2
InChI:   InChI=1/C13H14N2O3/c1-8(14-18-3)11-12(16)9-6-4-5-7-10(9)15(2)13(11)17/h4-7,16H,1-3H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.35913  SlogP: 1.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109975  Sterimol/B1: 2.11075  Sterimol/B2: 4.34685  Sterimol/B3: 5.19507
  Sterimol/B4: 5.56107  Sterimol/L: 14.456 
 
 Surface and Volume Properties
  Accessible surface: 471.223  Positive charged surface: 335.862  Negative charged surface: 135.361  Volume: 234.125
  Hydrophobic surface: 395.911  Hydrophilic surface: 75.312
 
 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.