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CHEMBLOCK-ZINC04629558

MMsINC code: MMs00567129

Type: Neutral
Formula: C17H16N8
SMILES:   [nH]1nc(cc1-c1ccccc1)-c1nc([nH]n1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C17H16N8/c1-10-8-11(2)19-16(18-10)21-17-20-15(24-25-17)14-9-13(22-23-14)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,22,23)(H2,18,19,20,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.371 g/mol  logS: -5.8225  SlogP: 3.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258012  Sterimol/B1: 1.969  Sterimol/B2: 2.5124  Sterimol/B3: 2.51731
  Sterimol/B4: 6.92798  Sterimol/L: 20.4405 
 
 Surface and Volume Properties
  Accessible surface: 597.723  Positive charged surface: 353.92  Negative charged surface: 243.804  Volume: 315.375
  Hydrophobic surface: 412.108  Hydrophilic surface: 185.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.