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ENAMINE-ZINC03899789

 MMsINC code: MMs01530199
Type: Neutral
Formula: C17H13BrN3+
SMILES:   Brc1ccccc1\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C17H12BrN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/p+1/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.216 g/mol  logS: -5.23065  SlogP: 4.17828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446701  Sterimol/B1: 2.01606  Sterimol/B2: 3.30536  Sterimol/B3: 4.06451
  Sterimol/B4: 7.352  Sterimol/L: 16.1492 
 
 Surface and Volume Properties
  Accessible surface: 532.579  Positive charged surface: 277.211  Negative charged surface: 255.368  Volume: 295.75
  Hydrophobic surface: 430.962  Hydrophilic surface: 101.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01530200
ENAMINE-ZINC03899789