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ASINEX-ZINC04577600

 MMsINC code: MMs00353293
Type: Neutral
Formula: C17H10FN7O
SMILES:   Fc1cc\2c(NC(=O)/C/2=N\Nc2nc3[nH]c4c(c3nn2)cccc4)cc1
InChI:   InChI=1/C17H10FN7O/c18-8-5-6-12-10(7-8)14(16(26)20-12)23-25-17-21-15-13(22-24-17)9-3-1-2-4-11(9)19-15/h1-7H,(H,20,23,26)(H2,19,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.313 g/mol  logS: -6.31892  SlogP: 2.4135  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13879e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10072  Sterimol/B3: 3.39274
  Sterimol/B4: 6.23664  Sterimol/L: 19.0983 
 
 Surface and Volume Properties
  Accessible surface: 571.328  Positive charged surface: 296.388  Negative charged surface: 269.097  Volume: 292.875
  Hydrophobic surface: 367.072  Hydrophilic surface: 204.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.