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PUBCHEM-ZINC06091778

 MMsINC code: MMs03537829
Type: Ionized
Formula: C9H10Cl2N+
SMILES:   Clc1c2c(CC[NH2+]C2)ccc1Cl
InChI:   InChI=1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.092 g/mol  logS: -2.75344  SlogP: 1.87927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724636  Sterimol/B1: 2.57206  Sterimol/B2: 2.59109  Sterimol/B3: 3.00138
  Sterimol/B4: 6.56724  Sterimol/L: 11.0777 
 
 Surface and Volume Properties
  Accessible surface: 369.177  Positive charged surface: 205.439  Negative charged surface: 163.738  Volume: 179.75
  Hydrophobic surface: 316.156  Hydrophilic surface: 53.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03537828
PUBCHEM-ZINC06091778