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ENAMINE-ZINC02028709

 MMsINC code: MMs01247621
Type: Neutral
Formula: C7H7ClFN3
SMILES:   Clc1nc(NCC=C)c(F)cn1
InChI:   InChI=1/C7H7ClFN3/c1-2-3-10-6-5(9)4-11-7(8)12-6/h2,4H,1,3H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.605 g/mol  logS: -2.5227  SlogP: 1.867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390706  Sterimol/B1: 2.21665  Sterimol/B2: 3.1637  Sterimol/B3: 4.14478
  Sterimol/B4: 4.9924  Sterimol/L: 11.7156 
 
 Surface and Volume Properties
  Accessible surface: 374.858  Positive charged surface: 193.334  Negative charged surface: 181.524  Volume: 158.5
  Hydrophobic surface: 259.295  Hydrophilic surface: 115.563
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.