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PUBCHEM-ZINC06814579

 MMsINC code: MMs03865118
Type: Neutral
Formula: C15H14N8
SMILES:   [nH]1nnnc1N=N\C(=N/Nc1ccc(cc1)C)\c1ccccc1
InChI:   InChI=1/C15H14N8/c1-11-7-9-13(10-8-11)16-17-14(12-5-3-2-4-6-12)18-19-15-20-22-23-21-15/h2-10,16H,1H3,(H,20,21,22,23)/b17-14-,19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.333 g/mol  logS: -4.25119  SlogP: 3.06572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123452  Sterimol/B1: 2.67138  Sterimol/B2: 2.68222  Sterimol/B3: 5.69298
  Sterimol/B4: 6.86628  Sterimol/L: 15.3437 
 
 Surface and Volume Properties
  Accessible surface: 566.928  Positive charged surface: 288.458  Negative charged surface: 244.929  Volume: 288
  Hydrophobic surface: 427.081  Hydrophilic surface: 139.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03865119
PUBCHEM-ZINC06814579