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PUBCHEM-ZINC01769563

 MMsINC code: MMs02820406
Type: Neutral
Formula: C12H16N6
SMILES:   n1c(N)c2nc3CCCCCCc3nc2nc1N
InChI:   InChI=1/C12H16N6/c13-10-9-11(18-12(14)17-10)16-8-6-4-2-1-3-5-7(8)15-9/h1-6H2,(H4,13,14,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -3.13748  SlogP: 1.24314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918828  Sterimol/B1: 2.41103  Sterimol/B2: 3.9319  Sterimol/B3: 4.54813
  Sterimol/B4: 4.67724  Sterimol/L: 12.995 
 
 Surface and Volume Properties
  Accessible surface: 441.103  Positive charged surface: 332.306  Negative charged surface: 108.797  Volume: 229.5
  Hydrophobic surface: 226.939  Hydrophilic surface: 214.164
 
 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.