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ASINEX-ZINC00363259

 MMsINC code: MMs00124560
Type: Neutral
Formula: C15H16N8
SMILES:   n1c(nc(nc1NN)NN)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H16N8/c16-21-13-18-14(22-17)20-15(19-13)23(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16-17H2,(H2,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.349 g/mol  logS: -5.23217  SlogP: 1.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12345  Sterimol/B1: 2.41922  Sterimol/B2: 3.44358  Sterimol/B3: 3.79763
  Sterimol/B4: 9.62505  Sterimol/L: 11.6979 
 
 Surface and Volume Properties
  Accessible surface: 560.513  Positive charged surface: 363.984  Negative charged surface: 196.529  Volume: 289.5
  Hydrophobic surface: 331.512  Hydrophilic surface: 229.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.