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ASINEX-ZINC00831681

 MMsINC code: MMs00185551
Type: Tautomer
Formula: C22H15BrN4
SMILES:   Brc1ccc(cc1)-c1n[nH]c(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H15BrN4/c23-16-12-10-15(11-13-16)21-19(20(26-27-21)14-6-2-1-3-7-14)22-24-17-8-4-5-9-18(17)25-22/h1-13H,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.294 g/mol  logS: -8.80703  SlogP: 6.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578086  Sterimol/B1: 3.05751  Sterimol/B2: 3.12135  Sterimol/B3: 4.76967
  Sterimol/B4: 7.7847  Sterimol/L: 16.8535 
 
 Surface and Volume Properties
  Accessible surface: 609.207  Positive charged surface: 287.721  Negative charged surface: 321.486  Volume: 357.375
  Hydrophobic surface: 537.822  Hydrophilic surface: 71.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00185550
ASINEX-ZINC00831681