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CHEMBRIDGE-ZINC00288650

 MMsINC code: MMs00601729
Type: Neutral
Formula: C14H12N2O4
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C\c1cc(O)ccc1
InChI:   InChI=1/C14H12N2O4/c17-11-3-1-2-9(4-11)8-15-16-14(20)10-5-12(18)7-13(19)6-10/h1-8,17-19H,(H,16,20)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.26 g/mol  logS: -2.4523  SlogP: 1.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00318044  Sterimol/B1: 2.13195  Sterimol/B2: 2.25485  Sterimol/B3: 2.53624
  Sterimol/B4: 6.11173  Sterimol/L: 16.4329 
 
 Surface and Volume Properties
  Accessible surface: 512.686  Positive charged surface: 296.371  Negative charged surface: 216.315  Volume: 245.875
  Hydrophobic surface: 283.308  Hydrophilic surface: 229.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.