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OTAVA-ZINC03899792

 MMsINC code: MMs02582105
Type: Neutral
Formula: C18H15BrN3+
SMILES:   Brc1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C18H14BrN3/c1-2-22-17-6-4-3-5-16(17)21-18(22)14(12-20)11-13-7-9-15(19)10-8-13/h3-11H,2H2,1H3/p+1/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.243 g/mol  logS: -5.55786  SlogP: 4.56838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562005  Sterimol/B1: 2.54529  Sterimol/B2: 3.29303  Sterimol/B3: 4.056
  Sterimol/B4: 7.81769  Sterimol/L: 17.573 
 
 Surface and Volume Properties
  Accessible surface: 566.054  Positive charged surface: 289.319  Negative charged surface: 276.735  Volume: 312.125
  Hydrophobic surface: 452.455  Hydrophilic surface: 113.599
 
 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


MMs02582106
OTAVA-ZINC03899792