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PUBCHEM-ZINC03716046

 MMsINC code: MMs03055333
Type: Neutral
Formula: C11H10BrN3O2
SMILES:   Brc1cc2OCCOc2cc1-c1[nH]nc(N)c1
InChI:   InChI=1/C11H10BrN3O2/c12-7-4-10-9(16-1-2-17-10)3-6(7)8-5-11(13)15-14-8/h3-5H,1-2H2,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.124 g/mol  logS: -3.58823  SlogP: 2.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302741  Sterimol/B1: 2.65065  Sterimol/B2: 2.91135  Sterimol/B3: 3.10926
  Sterimol/B4: 5.70024  Sterimol/L: 14.4033 
 
 Surface and Volume Properties
  Accessible surface: 448.89  Positive charged surface: 275.375  Negative charged surface: 173.515  Volume: 223.75
  Hydrophobic surface: 287.509  Hydrophilic surface: 161.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.