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PUBCHEM-ZINC05425414

 MMsINC code: MMs03266502
Type: Neutral
Formula: C18H16N8
SMILES:   [nH]1c2cc(ccc2nc1\C=C\c1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C18H16N8/c19-17(20)9-1-3-11-13(7-9)25-15(23-11)5-6-16-24-12-4-2-10(18(21)22)8-14(12)26-16/h1-8H,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.382 g/mol  logS: -5.04096  SlogP: 2.17774  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.29652e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09843  Sterimol/B3: 2.96949
  Sterimol/B4: 5.60349  Sterimol/L: 22.1476 
 
 Surface and Volume Properties
  Accessible surface: 601.443  Positive charged surface: 353.655  Negative charged surface: 247.789  Volume: 321.875
  Hydrophobic surface: 295.355  Hydrophilic surface: 306.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03266503
PUBCHEM-ZINC05425414