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ALFAAESAR-ZINC03831302

 MMsINC code: MMs00024297
Type: Neutral
Formula: C11H11N5
SMILES:   n1c(N)c(N=Nc2ccccc2)ccc1N
InChI:   InChI=1/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.244 g/mol  logS: -2.08382  SlogP: 2.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.22777e-07  Sterimol/B1: 2.09846  Sterimol/B2: 2.10125  Sterimol/B3: 4.0496
  Sterimol/B4: 4.45634  Sterimol/L: 14.8157 
 
 Surface and Volume Properties
  Accessible surface: 434.659  Positive charged surface: 261.412  Negative charged surface: 173.247  Volume: 205
  Hydrophobic surface: 280.417  Hydrophilic surface: 154.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00024298
ALFAAESAR-ZINC03831302