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ACROSORGANICS-ZINC00065185

 MMsINC code: MMs00003626
Type: Neutral
Formula: C5H4Cl2N2
SMILES:   Clc1cc(Cl)cnc1N
InChI:   InChI=1/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.007 g/mol  logS: -1.62746  SlogP: 1.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.2824e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 3.26765
  Sterimol/B4: 4.75366  Sterimol/L: 9.80439 
 
 Surface and Volume Properties
  Accessible surface: 302.656  Positive charged surface: 130.567  Negative charged surface: 172.089  Volume: 127.75
  Hydrophobic surface: 221.603  Hydrophilic surface: 81.053
 
 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


MMs00003627
ACROSORGANICS-ZINC00065185