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ASINEX-ZINC00918236

 MMsINC code: MMs00219763
Type: Neutral
Formula: C19H13F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C19H13F3N4O2/c1-11-5-2-3-6-12(11)24-18(27)14-10-17-23-13(15-7-4-8-28-15)9-16(19(20,21)22)26(17)25-14/h2-10H,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.333 g/mol  logS: -6.08788  SlogP: 4.99432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118941  Sterimol/B1: 2.18896  Sterimol/B2: 3.41549  Sterimol/B3: 3.87087
  Sterimol/B4: 6.42827  Sterimol/L: 19.4867 
 
 Surface and Volume Properties
  Accessible surface: 614.508  Positive charged surface: 269.249  Negative charged surface: 345.258  Volume: 323
  Hydrophobic surface: 442.429  Hydrophilic surface: 172.079
 
 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.