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CHEMBRIDGE-ZINC01111187

 MMsINC code: MMs00661839
Type: Neutral
Formula: C16H16N4
SMILES:   n1n(nnc1-c1ccccc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C16H16N4/c1-16(2,14-11-7-4-8-12-14)20-18-15(17-19-20)13-9-5-3-6-10-13/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.33745  SlogP: 3.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075751  Sterimol/B1: 2.2481  Sterimol/B2: 2.56696  Sterimol/B3: 5.14183
  Sterimol/B4: 5.58112  Sterimol/L: 15.8369 
 
 Surface and Volume Properties
  Accessible surface: 506.554  Positive charged surface: 277.149  Negative charged surface: 229.405  Volume: 267.75
  Hydrophobic surface: 431.141  Hydrophilic surface: 75.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.