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ASINEX-ZINC04455711

 MMsINC code: MMs00338617
Type: Neutral
Formula: C18H16BrN4+
SMILES:   Brc1cc(ccc1N(C)C)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C18H15BrN4/c1-23(2)17-8-7-12(10-14(17)19)9-13(11-20)18-21-15-5-3-4-6-16(15)22-18/h3-10H,1-2H3,(H,21,22)/p+1/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.258 g/mol  logS: -5.26405  SlogP: 3.87468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439571  Sterimol/B1: 3.528  Sterimol/B2: 3.70613  Sterimol/B3: 4.52662
  Sterimol/B4: 5.30468  Sterimol/L: 18.2559 
 
 Surface and Volume Properties
  Accessible surface: 590.831  Positive charged surface: 353.84  Negative charged surface: 236.991  Volume: 324.625
  Hydrophobic surface: 469.528  Hydrophilic surface: 121.303
 
 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


MMs00338618
ASINEX-ZINC04455711