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CHEMBRIDGE-ZINC04997455

 MMsINC code: MMs00824496
Type: Neutral
Formula: C21H16ClFN4O2
SMILES:   Clc1cccc(F)c1COc1cc(ccc1)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-4-2-5-13(8-12)28-10-15-16(22)6-3-7-17(15)23/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2856 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: 0.085085  Sterimol/B1: 2.39768  Sterimol/B2: 3.24672  Sterimol/B3: 5.64394
  Sterimol/B4: 8.41575  Sterimol/L: 16.9825 
 
 Surface and Volume Properties
  Accessible surface: 645.263  Positive charged surface: 324.433  Negative charged surface: 320.83  Volume: 356.875
  Hydrophobic surface: 455.284  Hydrophilic surface: 189.979
 
 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.