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PUBCHEM-ZINC05680096

 MMsINC code: MMs03345538
Type: Neutral
Formula: C18H19BrN4
SMILES:   Brc1ccc(Nc2nc(nc3c2cccc3)CCN(C)C)cc1
InChI:   InChI=1/C18H19BrN4/c1-23(2)12-11-17-21-16-6-4-3-5-15(16)18(22-17)20-14-9-7-13(19)8-10-14/h3-10H,11-12H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.282 g/mol  logS: -4.92113  SlogP: 4.23997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920466  Sterimol/B1: 2.77698  Sterimol/B2: 4.12683  Sterimol/B3: 7.08726
  Sterimol/B4: 8.62032  Sterimol/L: 12.7436 
 
 Surface and Volume Properties
  Accessible surface: 610.421  Positive charged surface: 365.335  Negative charged surface: 239.954  Volume: 330
  Hydrophobic surface: 568.267  Hydrophilic surface: 42.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03345539
PUBCHEM-ZINC05680096