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CHEMSTAR-ZINC02310844

 MMsINC code: MMs01080970
Type: Neutral
Formula: C6H7ClFN3O
SMILES:   Clc1nc(NCCO)c(F)cn1
InChI:   InChI=1/C6H7ClFN3O/c7-6-10-3-4(8)5(11-6)9-1-2-12/h3,12H,1-2H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.593 g/mol  logS: -1.82393  SlogP: 0.6733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397207  Sterimol/B1: 2.61519  Sterimol/B2: 2.69947  Sterimol/B3: 3.06557
  Sterimol/B4: 5.92887  Sterimol/L: 10.7533 
 
 Surface and Volume Properties
  Accessible surface: 361.36  Positive charged surface: 216.84  Negative charged surface: 144.52  Volume: 152.5
  Hydrophobic surface: 253.821  Hydrophilic surface: 107.539
 
 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.