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ENAMINE-ZINC03256440

 MMsINC code: MMs01333757
Type: Neutral
Formula: C19H15ClF3N3O2
SMILES:   Clc1ccc(cc1)C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C19H15ClF3N3O2/c1-10-15(16(26-18(28)24-10)11-6-8-12(20)9-7-11)17(27)25-14-5-3-2-4-13(14)19(21,22)23/h2-9,15-16H,1H2,(H,25,27)(H2,24,26,28)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.795 g/mol  logS: -5.6266  SlogP: 4.8883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124187  Sterimol/B1: 2.54795  Sterimol/B2: 3.33811  Sterimol/B3: 6.26424
  Sterimol/B4: 6.27221  Sterimol/L: 17.4435 
 
 Surface and Volume Properties
  Accessible surface: 594.903  Positive charged surface: 249.509  Negative charged surface: 345.394  Volume: 336.625
  Hydrophobic surface: 381.424  Hydrophilic surface: 213.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.