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ASINEX-ZINC00350103

 MMsINC code: MMs00122384
Type: Neutral
Formula: C13H9FN4O2
SMILES:   Fc1ccc(cc1)C(=O)n1nc(nc1N)-c1occc1
InChI:   InChI=1/C13H9FN4O2/c14-9-5-3-8(4-6-9)12(19)18-13(15)16-11(17-18)10-2-1-7-20-10/h1-7H,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.239 g/mol  logS: -4.90331  SlogP: 1.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000517159  Sterimol/B1: 2.13536  Sterimol/B2: 2.21684  Sterimol/B3: 3.5508
  Sterimol/B4: 6.93988  Sterimol/L: 14.688 
 
 Surface and Volume Properties
  Accessible surface: 471.42  Positive charged surface: 237.327  Negative charged surface: 234.092  Volume: 232.25
  Hydrophobic surface: 329.177  Hydrophilic surface: 142.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.