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ENAMINE-ZINC02533933

 MMsINC code: MMs01251673
Type: Tautomer
Formula: C8H9Cl2N
SMILES:   Clc1c(cccc1Cl)CNC
InChI:   InChI=1/C8H9Cl2N/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,11H,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.073 g/mol  logS: -2.59396  SlogP: 2.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578097  Sterimol/B1: 2.38437  Sterimol/B2: 3.26469  Sterimol/B3: 3.78479
  Sterimol/B4: 4.7616  Sterimol/L: 10.9569 
 
 Surface and Volume Properties
  Accessible surface: 367.249  Positive charged surface: 193.896  Negative charged surface: 173.353  Volume: 171.5
  Hydrophobic surface: 345.698  Hydrophilic surface: 21.551
 
 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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Parent related molecule:


MMs01251672
ENAMINE-ZINC02533933