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NCID-ZINC04803836

 MMsINC code: MMs02408207
Type: Neutral
Formula: C12H14N6
SMILES:   n1c(cc(nc1N=Nc1nc(cc(n1)C)C)C)C
InChI:   InChI=1/C12H14N6/c1-7-5-8(2)14-11(13-7)17-18-12-15-9(3)6-10(4)16-12/h5-6H,1-4H3/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.286 g/mol  logS: -3.54044  SlogP: 2.91568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122151  Sterimol/B1: 2.12073  Sterimol/B2: 2.51218  Sterimol/B3: 2.51413
  Sterimol/B4: 7.49137  Sterimol/L: 14.4682 
 
 Surface and Volume Properties
  Accessible surface: 514.188  Positive charged surface: 329.428  Negative charged surface: 184.759  Volume: 240.625
  Hydrophobic surface: 444.656  Hydrophilic surface: 69.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.