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ASINEX-ZINC00827099

 MMsINC code: MMs00183532
Type: Neutral
Formula: C18H12F3N5O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C18H12F3N5O2/c19-18(20,21)15-7-12(14-4-2-6-28-14)24-16-8-13(25-26(15)16)17(27)23-10-11-3-1-5-22-9-11/h1-9H,10H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -4.61331  SlogP: 4.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243161  Sterimol/B1: 2.53392  Sterimol/B2: 4.36505  Sterimol/B3: 4.70272
  Sterimol/B4: 5.69771  Sterimol/L: 19.3033 
 
 Surface and Volume Properties
  Accessible surface: 620.597  Positive charged surface: 304.65  Negative charged surface: 315.947  Volume: 319.25
  Hydrophobic surface: 415.019  Hydrophilic surface: 205.578
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.