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ASINEX-ZINC00918118

MMsINC code: MMs00219693

Type: Neutral
Formula: C19H12F4N4O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c1
InChI:   InChI=1/C19H12F4N4O2/c20-12-5-3-11(4-6-12)10-24-18(28)14-9-17-25-13(15-2-1-7-29-15)8-16(19(21,22)23)27(17)26-14/h1-9H,10H2,(H,24,28)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.323 g/mol  logS: -6.16643  SlogP: 4.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028416  Sterimol/B1: 3.61877  Sterimol/B2: 3.61949  Sterimol/B3: 3.96493
  Sterimol/B4: 6.15052  Sterimol/L: 19.5565 
 
 Surface and Volume Properties
  Accessible surface: 637.48  Positive charged surface: 269.689  Negative charged surface: 367.791  Volume: 329
  Hydrophobic surface: 446.968  Hydrophilic surface: 190.512
 
 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.