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NCID-ZINC01670097

 MMsINC code: MMs02306189
Type: Neutral
Formula: C5H4Cl2N2
SMILES:   Clc1nc(Cl)ncc1C
InChI:   InChI=1/C5H4Cl2N2/c1-3-2-8-5(7)9-4(3)6/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.43581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.007 g/mol  logS: -2.82979  SlogP: 2.09182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341506  Sterimol/B1: 2.10083  Sterimol/B2: 2.51213  Sterimol/B3: 3.55906
  Sterimol/B4: 4.80568  Sterimol/L: 9.92786 
 
 Surface and Volume Properties
  Accessible surface: 308.919  Positive charged surface: 116.514  Negative charged surface: 192.406  Volume: 126.75
  Hydrophobic surface: 259.772  Hydrophilic surface: 49.147
 
 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.