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PUBCHEM-ZINC05831257

MMsINC code: MMs03405741

Type: Neutral
Formula: C14H14N6
SMILES:   n1cnccc1/C(=N/Nc1nc2c(n1C)cccc2)/C
InChI:   InChI=1/C14H14N6/c1-10(11-7-8-15-9-16-11)18-19-14-17-12-5-3-4-6-13(12)20(14)2/h3-9H,1-2H3,(H,17,19)/b18-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.308 g/mol  logS: -3.2843  SlogP: 2.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234691  Sterimol/B1: 2.24025  Sterimol/B2: 2.76593  Sterimol/B3: 2.91696
  Sterimol/B4: 7.07764  Sterimol/L: 15.2581 
 
 Surface and Volume Properties
  Accessible surface: 506.227  Positive charged surface: 342.746  Negative charged surface: 163.482  Volume: 259.125
  Hydrophobic surface: 396.151  Hydrophilic surface: 110.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.