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PUBCHEM-ZINC05422202

 MMsINC code: MMs03264664
Type: Neutral
Formula: C20H14N4O2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\Nc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C20H14N4O2/c25-24(26)15-11-9-14(10-12-15)13-21-23-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1-13H,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.358 g/mol  logS: -6.23236  SlogP: 4.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299007  Sterimol/B1: 2.55502  Sterimol/B2: 2.93441  Sterimol/B3: 3.1935
  Sterimol/B4: 9.29823  Sterimol/L: 17.6182 
 
 Surface and Volume Properties
  Accessible surface: 579  Positive charged surface: 280.571  Negative charged surface: 288.382  Volume: 318.625
  Hydrophobic surface: 438.437  Hydrophilic surface: 140.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.