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PUBCHEM-ZINC05732705

 MMsINC code: MMs03363958
Type: Neutral
Formula: C13H11N3O2
SMILES:   O(C)c1cc(N=O)ccc1N=Nc1ccccc1
InChI:   InChI=1/C13H11N3O2/c1-18-13-9-11(16-17)7-8-12(13)15-14-10-5-3-2-4-6-10/h2-9H,1H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.785  SlogP: 4.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00440641  Sterimol/B1: 2.37228  Sterimol/B2: 2.37683  Sterimol/B3: 2.508
  Sterimol/B4: 7.51445  Sterimol/L: 14.7098 
 
 Surface and Volume Properties
  Accessible surface: 472.983  Positive charged surface: 258.407  Negative charged surface: 214.575  Volume: 229.25
  Hydrophobic surface: 457.375  Hydrophilic surface: 15.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.