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CHEMBRIDGE-ZINC04182892

 MMsINC code: MMs00765101
Type: Neutral
Formula: C16H13BrN2
SMILES:   Brc1ccc(nc1)NCc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H13BrN2/c17-14-8-9-16(19-11-14)18-10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11H,10H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.198 g/mol  logS: -4.97063  SlogP: 4.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707282  Sterimol/B1: 2.6826  Sterimol/B2: 3.26618  Sterimol/B3: 3.85573
  Sterimol/B4: 7.19731  Sterimol/L: 15.8642 
 
 Surface and Volume Properties
  Accessible surface: 513.063  Positive charged surface: 242.992  Negative charged surface: 260.416  Volume: 269.375
  Hydrophobic surface: 471.854  Hydrophilic surface: 41.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00765102
CHEMBRIDGE-ZINC04182892