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PUBCHEM-ZINC05117209

 MMsINC code: MMs03204797
Type: Neutral
Formula: C15H14N6
SMILES:   [nH]1c2cc(ccc2nc1-c1ccc(cc1)C(N)=N)C(N)=N
InChI:   InChI=1/C15H14N6/c16-13(17)8-1-3-9(4-2-8)15-20-11-6-5-10(14(18)19)7-12(11)21-15/h1-7H,(H3,16,17)(H3,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.319 g/mol  logS: -5.396  SlogP: 1.79804  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.07707e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09912  Sterimol/B3: 3.04696
  Sterimol/B4: 5.3273  Sterimol/L: 17.813 
 
 Surface and Volume Properties
  Accessible surface: 497.373  Positive charged surface: 287.467  Negative charged surface: 209.906  Volume: 266.25
  Hydrophobic surface: 239.939  Hydrophilic surface: 257.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs03204798
PUBCHEM-ZINC05117209