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CHEMBLOCK-ZINC02025044

 MMsINC code: MMs00529199
Type: Neutral
Formula: C6H7ClFN3
SMILES:   Clc1nc(NCC)c(F)cn1
InChI:   InChI=1/C6H7ClFN3/c1-2-9-5-4(8)3-10-6(7)11-5/h3H,2H2,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.594 g/mol  logS: -2.35368  SlogP: 1.7009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0296627  Sterimol/B1: 2.37528  Sterimol/B2: 2.37623  Sterimol/B3: 3.91923
  Sterimol/B4: 5.18718  Sterimol/L: 10.5568 
 
 Surface and Volume Properties
  Accessible surface: 346.521  Positive charged surface: 194.797  Negative charged surface: 151.724  Volume: 147
  Hydrophobic surface: 263.003  Hydrophilic surface: 83.518
 
 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.