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PUBCHEM-ZINC05974919

 MMsINC code: MMs03470610
Type: Neutral
Formula: C21H16N6O
SMILES:   Oc1nc([nH]c1\C=C/1\c2c(N=C\1)cccc2)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H16N6O/c28-20-19(9-13-10-22-17-7-3-1-5-15(13)17)25-21(26-20)27-24-12-14-11-23-18-8-4-2-6-16(14)18/h1-12,23,28H,(H2,25,26,27)/b13-9+,24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.4 g/mol  logS: -5.16755  SlogP: 4.2991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003825  Sterimol/B1: 2.42075  Sterimol/B2: 2.62088  Sterimol/B3: 2.6249
  Sterimol/B4: 7.15016  Sterimol/L: 20.9499 
 
 Surface and Volume Properties
  Accessible surface: 637.141  Positive charged surface: 373.423  Negative charged surface: 258.611  Volume: 345
  Hydrophobic surface: 409.156  Hydrophilic surface: 227.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.