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KEYORGANICS-ZINC01390833

 MMsINC code: MMs02099557
Type: Neutral
Formula: C13H12Cl2F3N5O
SMILES:   Clc1c(n(nc1Cl)C)N(NC(=O)Nc1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C13H12Cl2F3N5O/c1-22-11(9(14)10(15)20-22)23(2)21-12(24)19-8-5-3-4-7(6-8)13(16,17)18/h3-6H,1-2H3,(H2,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.173 g/mol  logS: -4.50262  SlogP: 4.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135516  Sterimol/B1: 3.60059  Sterimol/B2: 3.95801  Sterimol/B3: 5.23681
  Sterimol/B4: 5.83037  Sterimol/L: 15.2417 
 
 Surface and Volume Properties
  Accessible surface: 553.001  Positive charged surface: 245.08  Negative charged surface: 307.921  Volume: 294.875
  Hydrophobic surface: 368.564  Hydrophilic surface: 184.437
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.