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ASINEX-ZINC01372432

 MMsINC code: MMs00250689
Type: Tautomer
Formula: C15H15BrN4
SMILES:   Brc1ccc(cc1)Cn1c2nc(C)c(N)cc2nc1C
InChI:   InChI=1/C15H15BrN4/c1-9-13(17)7-14-15(18-9)20(10(2)19-14)8-11-3-5-12(16)6-4-11/h3-7H,8,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.217 g/mol  logS: -4.56236  SlogP: 3.70754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106365  Sterimol/B1: 3.01315  Sterimol/B2: 3.52206  Sterimol/B3: 4.93878
  Sterimol/B4: 7.58853  Sterimol/L: 13.6979 
 
 Surface and Volume Properties
  Accessible surface: 516.658  Positive charged surface: 282.649  Negative charged surface: 234.008  Volume: 282.75
  Hydrophobic surface: 425.612  Hydrophilic surface: 91.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00250688
ASINEX-ZINC01372432