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PEAKDALE-ZINC01499977

 MMsINC code: MMs02611773
Type: Neutral
Formula: C16H12ClF4N3O
SMILES:   Clc1cc(F)ccc1CN1CCN(c2ncc(cc2)C(F)(F)F)C1=O
InChI:   InChI=1/C16H12ClF4N3O/c17-13-7-12(18)3-1-10(13)9-23-5-6-24(15(23)25)14-4-2-11(8-22-14)16(19,20)21/h1-4,7-8H,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.737 g/mol  logS: -4.27189  SlogP: 4.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799396  Sterimol/B1: 2.55955  Sterimol/B2: 3.40021  Sterimol/B3: 4.15508
  Sterimol/B4: 6.8703  Sterimol/L: 15.4066 
 
 Surface and Volume Properties
  Accessible surface: 540.589  Positive charged surface: 259.607  Negative charged surface: 280.982  Volume: 294.5
  Hydrophobic surface: 386.538  Hydrophilic surface: 154.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.