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PUBCHEM-ZINC05378612

 MMsINC code: MMs03251449
Type: Neutral
Formula: C15H11ClF3N3O2
SMILES:   Clc1cc(cnc1NC(=O)c1ccccc1NC(=O)C)C(F)(F)F
InChI:   InChI=1/C15H11ClF3N3O2/c1-8(23)21-12-5-3-2-4-10(12)14(24)22-13-11(16)6-9(7-20-13)15(17,18)19/h2-7H,1H3,(H,21,23)(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.719 g/mol  logS: -4.40828  SlogP: 4.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122592  Sterimol/B1: 1.99905  Sterimol/B2: 2.36817  Sterimol/B3: 2.93745
  Sterimol/B4: 9.00265  Sterimol/L: 14.9938 
 
 Surface and Volume Properties
  Accessible surface: 546.279  Positive charged surface: 241.107  Negative charged surface: 305.172  Volume: 282.625
  Hydrophobic surface: 362.426  Hydrophilic surface: 183.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.