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PUBCHEM-ZINC02510623

 MMsINC code: MMs02890980
Type: Neutral
Formula: C4H2ClFN2
SMILES:   Clc1ncc(F)cn1
InChI:   InChI=1/C4H2ClFN2/c5-4-7-1-3(6)2-8-4/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.525 g/mol  logS: -1.91875  SlogP: 1.2691  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.31134e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.43209
  Sterimol/B4: 4.81685  Sterimol/L: 9.30312 
 
 Surface and Volume Properties
  Accessible surface: 262.091  Positive charged surface: 122.473  Negative charged surface: 139.618  Volume: 101.75
  Hydrophobic surface: 223.506  Hydrophilic surface: 38.585
 
 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.