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ASINEX-ZINC00918227

 MMsINC code: MMs00219757
Type: Neutral
Formula: C20H15F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C20H15F3N4O2/c1-11-5-3-6-12(2)18(11)25-19(28)14-10-17-24-13(15-7-4-8-29-15)9-16(20(21,22)23)27(17)26-14/h3-10H,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.36 g/mol  logS: -6.24835  SlogP: 5.30274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701751  Sterimol/B1: 2.42018  Sterimol/B2: 3.65401  Sterimol/B3: 5.45255
  Sterimol/B4: 6.4409  Sterimol/L: 19.5452 
 
 Surface and Volume Properties
  Accessible surface: 635.88  Positive charged surface: 281.503  Negative charged surface: 354.377  Volume: 344.5
  Hydrophobic surface: 469.168  Hydrophilic surface: 166.712
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.