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NCID-ZINC04683277

MMsINC code: MMs02392907

Type: Ionized
Formula: C19H13N2O4-
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(O)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C19H14N2O4/c22-16-8-3-13(4-9-16)12-1-5-14(6-2-12)20-21-15-7-10-18(23)17(11-15)19(24)25/h1-11,22-23H,(H,24,25)/p-1/b21-20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.323 g/mol  logS: -5.21001  SlogP: 3.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129922  Sterimol/B1: 2.5888  Sterimol/B2: 4.10953  Sterimol/B3: 6.05081
  Sterimol/B4: 6.11123  Sterimol/L: 14.0378 
 
 Surface and Volume Properties
  Accessible surface: 555.271  Positive charged surface: 268.321  Negative charged surface: 283.347  Volume: 303.875
  Hydrophobic surface: 391.478  Hydrophilic surface: 163.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs02392904
NCID-ZINC04683277