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NCID-ZINC01742186

 MMsINC code: MMs02359681
Type: Tautomer
Formula: C8H9N7
SMILES:   [nH]1nnnc1NC(Nc1ccccc1)=N
InChI:   InChI=1/C8H9N7/c9-7(11-8-12-14-15-13-8)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.209 g/mol  logS: -2.00513  SlogP: 0.65847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165295  Sterimol/B1: 2.41516  Sterimol/B2: 2.55446  Sterimol/B3: 3.28799
  Sterimol/B4: 4.51841  Sterimol/L: 13.5519 
 
 Surface and Volume Properties
  Accessible surface: 395.669  Positive charged surface: 201.193  Negative charged surface: 160.65  Volume: 178.875
  Hydrophobic surface: 223.258  Hydrophilic surface: 172.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Parent related molecule:


MMs02359680
NCID-ZINC01742186