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IBS-ZINC06756131

 MMsINC code: MMs01968020
Type: Neutral
Formula: C17H13ClF3N3O
SMILES:   Clc1cc(cnc1NC(=O)c1cc2c([nH]c(C)c2C)cc1)C(F)(F)F
InChI:   InChI=1/C17H13ClF3N3O/c1-8-9(2)23-14-4-3-10(5-12(8)14)16(25)24-15-13(18)6-11(7-22-15)17(19,20)21/h3-7,23H,1-2H3,(H,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.758 g/mol  logS: -4.96259  SlogP: 5.41574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00692724  Sterimol/B1: 1.98235  Sterimol/B2: 2.51218  Sterimol/B3: 2.82161
  Sterimol/B4: 7.37179  Sterimol/L: 18.1275 
 
 Surface and Volume Properties
  Accessible surface: 576.161  Positive charged surface: 255.381  Negative charged surface: 314.974  Volume: 300.25
  Hydrophobic surface: 394.355  Hydrophilic surface: 181.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.