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PUBCHEM-ZINC05012713

 MMsINC code: MMs03189456
Type: Neutral
Formula: C13H9N3O2
SMILES:   O=[N+]([O-])c1ccccc1-c1n[nH]c2c1cccc2
InChI:   InChI=1/C13H9N3O2/c17-16(18)12-8-4-2-6-10(12)13-9-5-1-3-7-11(9)14-15-13/h1-8H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -4.85301  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848729  Sterimol/B1: 2.35789  Sterimol/B2: 2.50241  Sterimol/B3: 3.89046
  Sterimol/B4: 6.25975  Sterimol/L: 12.7918 
 
 Surface and Volume Properties
  Accessible surface: 426.126  Positive charged surface: 204.127  Negative charged surface: 218.643  Volume: 214.625
  Hydrophobic surface: 307.493  Hydrophilic surface: 118.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.