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AURORAFEINCHEMIE-ZINC03896215

 MMsINC code: MMs00457733
Type: Tautomer
Formula: C14H12N2O3
SMILES:   Oc1ccccc1N\N=C(/C(O)=O)\c1ccccc1
InChI:   InChI=1/C14H12N2O3/c17-12-9-5-4-8-11(12)15-16-13(14(18)19)10-6-2-1-3-7-10/h1-9,15,17H,(H,18,19)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.9396  SlogP: 2.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404139  Sterimol/B1: 2.3673  Sterimol/B2: 2.78315  Sterimol/B3: 2.98576
  Sterimol/B4: 8.06391  Sterimol/L: 13.82 
 
 Surface and Volume Properties
  Accessible surface: 478.706  Positive charged surface: 267.559  Negative charged surface: 211.148  Volume: 237
  Hydrophobic surface: 334.752  Hydrophilic surface: 143.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00457732
AURORAFEINCHEMIE-ZINC03896215