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CHEMBRIDGE-ZINC02872087

 MMsINC code: MMs00730427
Type: Ionized
Formula: C15H10BrN4O3-
SMILES:   Brc1cc2OCOc2cc1COc1ccc(cc1)-c1nnn[n-]1
InChI:   InChI=1/C15H10BrN4O3/c16-12-6-14-13(22-8-23-14)5-10(12)7-21-11-3-1-9(2-4-11)15-17-19-20-18-15/h1-6H,7-8H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.174 g/mol  logS: -4.90928  SlogP: 2.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509809  Sterimol/B1: 2.38608  Sterimol/B2: 2.39348  Sterimol/B3: 2.45776
  Sterimol/B4: 7.1786  Sterimol/L: 17.8317 
 
 Surface and Volume Properties
  Accessible surface: 544.407  Positive charged surface: 226.502  Negative charged surface: 317.905  Volume: 286.25
  Hydrophobic surface: 365.895  Hydrophilic surface: 178.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs00730426
CHEMBRIDGE-ZINC02872087