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PUBCHEM-ZINC05509290

 MMsINC code: MMs03291260
Type: Neutral
Formula: C15H15N5O2
SMILES:   O=[N+]([O-])\C(=N/Nc1ccccc1C)\N=Nc1ccccc1C
InChI:   InChI=1/C15H15N5O2/c1-11-7-3-5-9-13(11)16-18-15(20(21)22)19-17-14-10-6-4-8-12(14)2/h3-10,16H,1-2H3/b18-15-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.318 g/mol  logS: -4.59466  SlogP: 4.04694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00814547  Sterimol/B1: 2.55459  Sterimol/B2: 2.71556  Sterimol/B3: 4.49029
  Sterimol/B4: 6.41253  Sterimol/L: 16.2954 
 
 Surface and Volume Properties
  Accessible surface: 545.77  Positive charged surface: 276.39  Negative charged surface: 269.38  Volume: 278.125
  Hydrophobic surface: 443.814  Hydrophilic surface: 101.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.