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ENAMINE-ZINC00572631

 MMsINC code: MMs01233463
Type: Tautomer
Formula: C16H13BrN2
SMILES:   Brc1cc(ccc1)-c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C16H13BrN2/c1-2-10-19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)11-12/h2-9,11H,1,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.198 g/mol  logS: -5.97087  SlogP: 4.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442324  Sterimol/B1: 2.2437  Sterimol/B2: 2.25396  Sterimol/B3: 3.64689
  Sterimol/B4: 9.10035  Sterimol/L: 13.7138 
 
 Surface and Volume Properties
  Accessible surface: 496.265  Positive charged surface: 224.169  Negative charged surface: 272.095  Volume: 272.125
  Hydrophobic surface: 425.243  Hydrophilic surface: 71.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01233462
ENAMINE-ZINC00572631