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PUBCHEM-ZINC01016351

 MMsINC code: MMs02757323
Type: Neutral
Formula: C18H13ClFN3O2
SMILES:   Clc1nc(nc(OC)c1NC(=O)c1ccc(F)cc1)-c1ccccc1
InChI:   InChI=1/C18H13ClFN3O2/c1-25-18-14(21-17(24)12-7-9-13(20)10-8-12)15(19)22-16(23-18)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.772 g/mol  logS: -6.64556  SlogP: 4.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447343  Sterimol/B1: 2.35915  Sterimol/B2: 3.4306  Sterimol/B3: 4.04462
  Sterimol/B4: 8.32339  Sterimol/L: 18.6931 
 
 Surface and Volume Properties
  Accessible surface: 592.131  Positive charged surface: 298.44  Negative charged surface: 288.557  Volume: 310.75
  Hydrophobic surface: 525.225  Hydrophilic surface: 66.906
 
 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.