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ASINEX-ZINC04455711

 MMsINC code: MMs00338618
Type: Tautomer
Formula: C18H15BrN4
SMILES:   Brc1cc(ccc1N(C)C)\C=C(/C#N)\c1[nH]c2c(n1)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)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.25 g/mol  logS: -5.28844  SlogP: 4.45558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249988  Sterimol/B1: 2.64585  Sterimol/B2: 3.45347  Sterimol/B3: 4.14135
  Sterimol/B4: 5.55073  Sterimol/L: 18.1137 
 
 Surface and Volume Properties
  Accessible surface: 579.646  Positive charged surface: 328.31  Negative charged surface: 251.336  Volume: 319.375
  Hydrophobic surface: 494.392  Hydrophilic surface: 85.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00338617
ASINEX-ZINC04455711