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KEYORGANICS-ZINC03118741

 MMsINC code: MMs02112742
Type: Neutral
Formula: C18H17ClF3N3O
SMILES:   Clc1cc(cnc1N1CCN(CC1)c1ccc(cc1)C(=O)C)C(F)(F)F
InChI:   InChI=1/C18H17ClF3N3O/c1-12(26)13-2-4-15(5-3-13)24-6-8-25(9-7-24)17-16(19)10-14(11-23-17)18(20,21)22/h2-5,10-11H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.801 g/mol  logS: -4.33911  SlogP: 4.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376829  Sterimol/B1: 2.7071  Sterimol/B2: 3.38921  Sterimol/B3: 4.43826
  Sterimol/B4: 4.99602  Sterimol/L: 19.1549 
 
 Surface and Volume Properties
  Accessible surface: 594.045  Positive charged surface: 305.045  Negative charged surface: 289  Volume: 323.875
  Hydrophobic surface: 424.242  Hydrophilic surface: 169.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.