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MAYBRIDGE-ZINC00111951

 MMsINC code: MMs02133634
Type: Neutral
Formula: C13H10ClF3N2O2
SMILES:   Clc1cc(ccc1NC(=O)c1c(noc1C)C)C(F)(F)F
InChI:   InChI=1/C13H10ClF3N2O2/c1-6-11(7(2)21-19-6)12(20)18-10-4-3-8(5-9(10)14)13(15,16)17/h3-5H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.682 g/mol  logS: -4.41884  SlogP: 4.52744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820238  Sterimol/B1: 2.04958  Sterimol/B2: 2.53384  Sterimol/B3: 5.06383
  Sterimol/B4: 7.06609  Sterimol/L: 13.9926 
 
 Surface and Volume Properties
  Accessible surface: 497.102  Positive charged surface: 180.663  Negative charged surface: 316.439  Volume: 251.375
  Hydrophobic surface: 339.146  Hydrophilic surface: 157.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.