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ACROSORGANICS-ZINC00331613

 MMsINC code: MMs00006686
Type: Neutral
Formula: C5H3Cl2N
SMILES:   Clc1nc(Cl)ccc1
InChI:   InChI=1/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.992 g/mol  logS: -2.21784  SlogP: 2.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.78333e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.56475
  Sterimol/B4: 5.03674  Sterimol/L: 9.3625 
 
 Surface and Volume Properties
  Accessible surface: 289.984  Positive charged surface: 78.5131  Negative charged surface: 211.471  Volume: 118
  Hydrophobic surface: 260.576  Hydrophilic surface: 29.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.