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MAYBRIDGE-ZINC01029332

 MMsINC code: MMs02149168
Type: Neutral
Formula: C17H10ClF3N2O2
SMILES:   Clc1ccc(cc1)-c1oc(C(F)(F)F)c(c1)C(=O)Nc1ccncc1
InChI:   InChI=1/C17H10ClF3N2O2/c18-11-3-1-10(2-4-11)14-9-13(15(25-14)17(19,20)21)16(24)23-12-5-7-22-8-6-12/h1-9H,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.726 g/mol  logS: -6.03432  SlogP: 5.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173745  Sterimol/B1: 2.62978  Sterimol/B2: 2.85388  Sterimol/B3: 5.12914
  Sterimol/B4: 5.31692  Sterimol/L: 17.5875 
 
 Surface and Volume Properties
  Accessible surface: 565.457  Positive charged surface: 252.166  Negative charged surface: 313.291  Volume: 296.625
  Hydrophobic surface: 418.285  Hydrophilic surface: 147.172
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.