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PHARMEK-ZINC04365950

 MMsINC code: MMs02624787
Type: Neutral
Formula: C21H15FN4O
SMILES:   Fc1ccc(N=Nc2c(nn(c2O)-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C21H15FN4O/c22-16-11-13-17(14-12-16)23-24-20-19(15-7-3-1-4-8-15)25-26(21(20)27)18-9-5-2-6-10-18/h1-14,27H/b24-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.376 g/mol  logS: -6.07106  SlogP: 5.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281538  Sterimol/B1: 2.41305  Sterimol/B2: 2.77556  Sterimol/B3: 2.88619
  Sterimol/B4: 11.0886  Sterimol/L: 17.0714 
 
 Surface and Volume Properties
  Accessible surface: 622.807  Positive charged surface: 315.193  Negative charged surface: 307.613  Volume: 334.125
  Hydrophobic surface: 577.312  Hydrophilic surface: 45.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.