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NIH-ZINC00446876

 MMsINC code: MMs02521626
Type: Neutral
Formula: C13H16BrN2+
SMILES:   BrC(Cn1c2c([nH+]c1CCC)cccc2)=C
InChI:   InChI=1/C13H15BrN2/c1-3-6-13-15-11-7-4-5-8-12(11)16(13)9-10(2)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.189 g/mol  logS: -4.03879  SlogP: 3.69177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09672  Sterimol/B1: 2.54733  Sterimol/B2: 4.60019  Sterimol/B3: 4.89429
  Sterimol/B4: 6.19501  Sterimol/L: 12.7894 
 
 Surface and Volume Properties
  Accessible surface: 472.587  Positive charged surface: 269.282  Negative charged surface: 203.305  Volume: 250.25
  Hydrophobic surface: 381.823  Hydrophilic surface: 90.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02521627
NIH-ZINC00446876