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ENAMINE-ZINC03899791

 MMsINC code: MMs01530201
Type: Neutral
Formula: C17H13BrN3+
SMILES:   Brc1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C17H12BrN3/c1-21-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/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)=48.0819 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: 0.0267368  Sterimol/B1: 1.969  Sterimol/B2: 2.72366  Sterimol/B3: 4.16158
  Sterimol/B4: 6.95947  Sterimol/L: 17.6437 
 
 Surface and Volume Properties
  Accessible surface: 545.852  Positive charged surface: 280.398  Negative charged surface: 265.454  Volume: 296.625
  Hydrophobic surface: 436.406  Hydrophilic surface: 109.446
 
 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


MMs01530202
ENAMINE-ZINC03899791