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PUBCHEM-ZINC05497600

 MMsINC code: MMs03286990
Type: Neutral
Formula: C5H6Cl2N2
SMILES:   ClC1(Cl)NC(=CC=N1)C
InChI:   InChI=1/C5H6Cl2N2/c1-4-2-3-8-5(6,7)9-4/h2-3,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.19138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.023 g/mol  logS: -1.91081  SlogP: 2.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15054  Sterimol/B1: 2.79534  Sterimol/B2: 3.41908  Sterimol/B3: 3.92181
  Sterimol/B4: 4.52385  Sterimol/L: 9.07262 
 
 Surface and Volume Properties
  Accessible surface: 316.662  Positive charged surface: 135.37  Negative charged surface: 181.292  Volume: 134.875
  Hydrophobic surface: 136.388  Hydrophilic surface: 180.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.