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CHEMBRIDGE-ZINC01143943

 MMsINC code: MMs00670793
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1cc(ccc1OCc1ccc(F)cc1)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C21H16ClFN4O2/c1-11-18-19(15(9-24)20(25)29-21(18)27-26-11)13-4-7-17(16(22)8-13)28-10-12-2-5-14(23)6-3-12/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.836 g/mol  logS: -6.19569  SlogP: 4.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800058  Sterimol/B1: 2.4365  Sterimol/B2: 3.33077  Sterimol/B3: 5.54296
  Sterimol/B4: 8.41506  Sterimol/L: 17.1423 
 
 Surface and Volume Properties
  Accessible surface: 654.672  Positive charged surface: 326.349  Negative charged surface: 328.323  Volume: 359.75
  Hydrophobic surface: 469.417  Hydrophilic surface: 185.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.