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ASINEX-ZINC01339520

 MMsINC code: MMs00239295
Type: Neutral
Formula: C16H13FN6O2
SMILES:   Fc1ccccc1C(=O)Nc1ccc(cc1)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C16H13FN6O2/c17-13-4-2-1-3-12(13)16(25)19-11-7-5-10(6-8-11)15-20-22-23(21-15)9-14(18)24/h1-8H,9H2,(H2,18,24)(H,19,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.318 g/mol  logS: -4.45866  SlogP: 1.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217617  Sterimol/B1: 2.65936  Sterimol/B2: 3.53735  Sterimol/B3: 3.91078
  Sterimol/B4: 4.54413  Sterimol/L: 19.8944 
 
 Surface and Volume Properties
  Accessible surface: 577.969  Positive charged surface: 310.885  Negative charged surface: 267.083  Volume: 294
  Hydrophobic surface: 371.864  Hydrophilic surface: 206.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.