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PUBCHEM-ZINC05412016

 MMsINC code: MMs03260656
Type: Neutral
Formula: C16H18N4
SMILES:   N(/N=C(/C)\c1ccc(N)cc1)=C(/C)\c1ccc(N)cc1
InChI:   InChI=1/C16H18N4/c1-11(13-3-7-15(17)8-4-13)19-20-12(2)14-5-9-16(18)10-6-14/h3-10H,17-18H2,1-2H3/b19-11-,20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.54698  SlogP: 3.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424783  Sterimol/B1: 1.969  Sterimol/B2: 2.54018  Sterimol/B3: 3.27665
  Sterimol/B4: 7.7375  Sterimol/L: 16.3481 
 
 Surface and Volume Properties
  Accessible surface: 522.317  Positive charged surface: 342.542  Negative charged surface: 179.776  Volume: 273
  Hydrophobic surface: 385.522  Hydrophilic surface: 136.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.