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MAYBRIDGE-ZINC01033369

 MMsINC code: MMs02150243
Type: Neutral
Formula: C20H12ClFN4O2
SMILES:   Clc1cc2ncnc(Oc3ncc(NC(=O)c4ccc(F)cc4)cc3)c2cc1
InChI:   InChI=1/C20H12ClFN4O2/c21-13-3-7-16-17(9-13)24-11-25-20(16)28-18-8-6-15(10-23-18)26-19(27)12-1-4-14(22)5-2-12/h1-11H,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.793 g/mol  logS: -6.28077  SlogP: 4.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074091  Sterimol/B1: 2.13843  Sterimol/B2: 3.04352  Sterimol/B3: 3.26597
  Sterimol/B4: 6.0156  Sterimol/L: 21.9294 
 
 Surface and Volume Properties
  Accessible surface: 630.7  Positive charged surface: 328.255  Negative charged surface: 296.865  Volume: 334
  Hydrophobic surface: 515.19  Hydrophilic surface: 115.51
 
 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.