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PUBCHEM-ZINC05543842

 MMsINC code: MMs03302936
Type: Neutral
Formula: C8H12N6
SMILES:   n1c(N)c2N=C(CN(c2nc1N)C)C
InChI:   InChI=1/C8H12N6/c1-4-3-14(2)7-5(11-4)6(9)12-8(10)13-7/h3H2,1-2H3,(H4,9,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.49301  SlogP: 0.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959801  Sterimol/B1: 3.25523  Sterimol/B2: 3.36647  Sterimol/B3: 3.79202
  Sterimol/B4: 5.30743  Sterimol/L: 11.5752 
 
 Surface and Volume Properties
  Accessible surface: 385.432  Positive charged surface: 310.389  Negative charged surface: 75.0431  Volume: 179
  Hydrophobic surface: 184.562  Hydrophilic surface: 200.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.