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CHEMBRIDGE-ZINC04528556

 MMsINC code: MMs00770759
Type: Neutral
Formula: C12H9N3O2
SMILES:   O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.223 g/mol  logS: -4.06791  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.78955e-07  Sterimol/B1: 2.09976  Sterimol/B2: 2.10011  Sterimol/B3: 3.73578
  Sterimol/B4: 4.00697  Sterimol/L: 15.5734 
 
 Surface and Volume Properties
  Accessible surface: 446.318  Positive charged surface: 191.673  Negative charged surface: 254.644  Volume: 209.375
  Hydrophobic surface: 363.298  Hydrophilic surface: 83.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.