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CHEMSTAR-ZINC02310790

 MMsINC code: MMs01080969
Type: Neutral
Formula: C6H7ClFN3
SMILES:   Clc1nc(N(C)C)c(F)cn1
InChI:   InChI=1/C6H7ClFN3/c1-11(2)5-4(8)3-9-6(7)10-5/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.594 g/mol  logS: -2.15742  SlogP: 1.3351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820117  Sterimol/B1: 2.16816  Sterimol/B2: 3.29054  Sterimol/B3: 3.62663
  Sterimol/B4: 5.06821  Sterimol/L: 9.15266 
 
 Surface and Volume Properties
  Accessible surface: 335.974  Positive charged surface: 214.103  Negative charged surface: 121.871  Volume: 145.5
  Hydrophobic surface: 297.208  Hydrophilic surface: 38.766
 
 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.