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ASINEX-ZINC00827122

 MMsINC code: MMs00183549
Type: Neutral
Formula: C20H13F3N4O4
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1occc1)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C20H13F3N4O4/c1-30-19(29)11-5-2-3-6-12(11)25-18(28)14-10-17-24-13(15-7-4-8-31-15)9-16(20(21,22)23)27(17)26-14/h2-10H,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.342 g/mol  logS: -6.30914  SlogP: 4.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261556  Sterimol/B1: 1.99546  Sterimol/B2: 2.29993  Sterimol/B3: 5.0305
  Sterimol/B4: 8.74641  Sterimol/L: 19.2785 
 
 Surface and Volume Properties
  Accessible surface: 669.56  Positive charged surface: 328.773  Negative charged surface: 340.787  Volume: 351.75
  Hydrophobic surface: 470.505  Hydrophilic surface: 199.055
 
 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.