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ASINEX-ZINC04998568

 MMsINC code: MMs00427747
Type: Ionized
Formula: C17H16BrN2O+
SMILES:   Brc1ccc(cc1)-c1oc(cc1)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C17H15BrN2O/c18-15-3-1-14(2-4-15)17-6-5-16(21-17)12-20-11-13-7-9-19-10-8-13/h1-10,20H,11-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.232 g/mol  logS: -4.84789  SlogP: 3.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072273  Sterimol/B1: 2.7076  Sterimol/B2: 4.61395  Sterimol/B3: 4.85134
  Sterimol/B4: 6.9504  Sterimol/L: 15.0858 
 
 Surface and Volume Properties
  Accessible surface: 581.779  Positive charged surface: 331.237  Negative charged surface: 250.542  Volume: 303.875
  Hydrophobic surface: 533.627  Hydrophilic surface: 48.152
 
 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:


MMs00427746
ASINEX-ZINC04998568