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ASINEX-ZINC03898573

 MMsINC code: MMs00292667
Type: Neutral
Formula: C16H15N5
SMILES:   n1c(nc(nc1N)N)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H15N5/c17-15-19-14(20-16(18)21-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H4,17,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.331 g/mol  logS: -4.37265  SlogP: 2.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.450007  Sterimol/B1: 2.36372  Sterimol/B2: 4.00782  Sterimol/B3: 4.66364
  Sterimol/B4: 9.34381  Sterimol/L: 11.0401 
 
 Surface and Volume Properties
  Accessible surface: 519.874  Positive charged surface: 317.68  Negative charged surface: 202.194  Volume: 270.625
  Hydrophobic surface: 333.124  Hydrophilic surface: 186.75
 
 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: no related molecules available.