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ENAMINE-ZINC06998435

 MMsINC code: MMs01717598
Type: Neutral
Formula: C17H14ClF3N4O2
SMILES:   Clc1cc(cnc1NCCNC(=O)COc1ccc(cc1)C#N)C(F)(F)F
InChI:   InChI=1/C17H14ClF3N4O2/c18-14-7-12(17(19,20)21)9-25-16(14)24-6-5-23-15(26)10-27-13-3-1-11(8-22)2-4-13/h1-4,7,9H,5-6,10H2,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.772 g/mol  logS: -4.39352  SlogP: 3.54408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559253  Sterimol/B1: 2.37542  Sterimol/B2: 2.81541  Sterimol/B3: 4.46417
  Sterimol/B4: 4.77277  Sterimol/L: 22.67 
 
 Surface and Volume Properties
  Accessible surface: 655.476  Positive charged surface: 318.089  Negative charged surface: 337.387  Volume: 329.625
  Hydrophobic surface: 387.534  Hydrophilic surface: 267.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.