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PUBCHEM-ZINC00334079

 MMsINC code: MMs02657247
Type: Neutral
Formula: C5H4Cl2N2
SMILES:   Clc1ncnc(Cl)c1C
InChI:   InChI=1/C5H4Cl2N2/c1-3-4(6)8-2-9-5(3)7/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.12977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.007 g/mol  logS: -2.53931  SlogP: 2.09182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379457  Sterimol/B1: 2.10072  Sterimol/B2: 2.51202  Sterimol/B3: 4.75653
  Sterimol/B4: 4.75795  Sterimol/L: 8.71755 
 
 Surface and Volume Properties
  Accessible surface: 300.865  Positive charged surface: 119.473  Negative charged surface: 181.392  Volume: 127.5
  Hydrophobic surface: 218.226  Hydrophilic surface: 82.639
 
 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.