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CHEMBRIDGE-ZINC04842787

 MMsINC code: MMs00800152
Type: Ionized
Formula: C17H15Cl2N2O+
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C17H14Cl2N2O/c18-13-3-5-16(19)15(8-13)17-6-4-14(22-17)11-21-10-12-2-1-7-20-9-12/h1-9,21H,10-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.226 g/mol  logS: -5.22608  SlogP: 4.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985279  Sterimol/B1: 2.96517  Sterimol/B2: 4.10993  Sterimol/B3: 4.66279
  Sterimol/B4: 8.23047  Sterimol/L: 13.9223 
 
 Surface and Volume Properties
  Accessible surface: 587.048  Positive charged surface: 321.814  Negative charged surface: 265.234  Volume: 304.625
  Hydrophobic surface: 538.274  Hydrophilic surface: 48.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00800151
CHEMBRIDGE-ZINC04842787