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ASINEX-ZINC00918304

 MMsINC code: MMs00219805
Type: Neutral
Formula: C22H16F4N4O2
SMILES:   Fc1cc2CCC(N(c2cc1)C(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c1)C
InChI:   InChI=1/C22H16F4N4O2/c1-12-4-5-13-9-14(23)6-7-17(13)29(12)21(31)16-11-20-27-15(18-3-2-8-32-18)10-19(22(24,25)26)30(20)28-16/h2-3,6-12H,4-5H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=169.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.388 g/mol  logS: -6.82925  SlogP: 5.55417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537258  Sterimol/B1: 2.23891  Sterimol/B2: 3.59584  Sterimol/B3: 4.10645
  Sterimol/B4: 8.68956  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 618.381  Positive charged surface: 294.654  Negative charged surface: 323.728  Volume: 364.625
  Hydrophobic surface: 468.925  Hydrophilic surface: 149.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.