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ENAMINE-ZINC02622547

 MMsINC code: MMs01256366
Type: Neutral
Formula: C16H16BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C16H16BrN3O2/c17-13-9-12(10-18-11-13)16(21)19-14-3-1-2-4-15(14)20-5-7-22-8-6-20/h1-4,9-11H,5-8H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.227 g/mol  logS: -3.40601  SlogP: 2.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927455  Sterimol/B1: 2.56021  Sterimol/B2: 3.3271  Sterimol/B3: 4.00152
  Sterimol/B4: 8.35267  Sterimol/L: 14.5162 
 
 Surface and Volume Properties
  Accessible surface: 551.417  Positive charged surface: 336.404  Negative charged surface: 215.013  Volume: 301.375
  Hydrophobic surface: 480.666  Hydrophilic surface: 70.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.