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CHEMBRIDGE-ZINC00273601

 MMsINC code: MMs00599808
Type: Neutral
Formula: C12H16N8
SMILES:   n1n(c(cc1C)C)C=1NNC(n2nc(cc2C)C)=NN=1
InChI:   InChI=1/C12H16N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.316 g/mol  logS: -2.11216  SlogP: 0.44448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130905  Sterimol/B1: 2.35496  Sterimol/B2: 2.4905  Sterimol/B3: 2.66567
  Sterimol/B4: 6.28718  Sterimol/L: 16.7404 
 
 Surface and Volume Properties
  Accessible surface: 526.889  Positive charged surface: 343.47  Negative charged surface: 183.418  Volume: 259.75
  Hydrophobic surface: 395.811  Hydrophilic surface: 131.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.