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PUBCHEM-ZINC03134759

 MMsINC code: MMs02999654
Type: Neutral
Formula: C18H11ClF3N3O2
SMILES:   Clc1cc(NC(=O)c2cc(ccc2)C(F)(F)F)ccc1Oc1ncccn1
InChI:   InChI=1/C18H11ClF3N3O2/c19-14-10-13(5-6-15(14)27-17-23-7-2-8-24-17)25-16(26)11-3-1-4-12(9-11)18(20,21)22/h1-10H,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.752 g/mol  logS: -6.43302  SlogP: 5.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346469  Sterimol/B1: 2.68544  Sterimol/B2: 2.76212  Sterimol/B3: 5.13545
  Sterimol/B4: 6.2177  Sterimol/L: 18.5956 
 
 Surface and Volume Properties
  Accessible surface: 608.027  Positive charged surface: 274.598  Negative charged surface: 333.428  Volume: 317
  Hydrophobic surface: 443.544  Hydrophilic surface: 164.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.