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AURORAFEINCHEMIE-ZINC05886385

MMsINC code: MMs00476565

Type: Neutral
Formula: C14H10N2O3
SMILES:   Oc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C(O)=O
InChI:   InChI=1/C14H10N2O3/c17-10-3-1-2-8(6-10)13-15-11-5-4-9(14(18)19)7-12(11)16-13/h1-7,17H,(H,15,16)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.245 g/mol  logS: -4.09769  SlogP: 2.6337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00147746  Sterimol/B1: 2.15532  Sterimol/B2: 2.1746  Sterimol/B3: 2.4702
  Sterimol/B4: 5.90616  Sterimol/L: 15.9359 
 
 Surface and Volume Properties
  Accessible surface: 462.928  Positive charged surface: 257.62  Negative charged surface: 205.307  Volume: 226.25
  Hydrophobic surface: 280.322  Hydrophilic surface: 182.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00476566
AURORAFEINCHEMIE-ZINC05886385