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PUBCHEM-ZINC06614553

 MMsINC code: MMs03819701
Type: Ionized
Formula: C17H20Cl2N3+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1nc(ccc1)C
InChI:   InChI=1/C17H19Cl2N3/c1-12-3-2-4-16(21-12)17(22-9-7-20-8-10-22)14-6-5-13(18)11-15(14)19/h2-6,11,17,20H,7-10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.274 g/mol  logS: -3.59237  SlogP: 2.36982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294132  Sterimol/B1: 2.49842  Sterimol/B2: 4.79762  Sterimol/B3: 6.13342
  Sterimol/B4: 6.88556  Sterimol/L: 13.2201 
 
 Surface and Volume Properties
  Accessible surface: 563.289  Positive charged surface: 326.878  Negative charged surface: 236.412  Volume: 321.375
  Hydrophobic surface: 522.299  Hydrophilic surface: 40.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03819700
PUBCHEM-ZINC06614553