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NCID-ZINC04430672

 MMsINC code: MMs02388341
Type: Neutral
Formula: C8H12N6
SMILES:   [nH]1nc2c(ncnc2N(CC)CC)n1
InChI:   InChI=1/C8H12N6/c1-3-14(4-2)8-6-7(9-5-10-8)12-13-11-6/h5H,3-4H2,1-2H3,(H,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.71711  SlogP: 0.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119384  Sterimol/B1: 2.50054  Sterimol/B2: 2.76063  Sterimol/B3: 3.99453
  Sterimol/B4: 6.49476  Sterimol/L: 10.3568 
 
 Surface and Volume Properties
  Accessible surface: 378.227  Positive charged surface: 271.837  Negative charged surface: 106.389  Volume: 180
  Hydrophobic surface: 164.803  Hydrophilic surface: 213.424
 
 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.