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ACDBLOCKS-ZINC04237628

 MMsINC code: MMs00002526
Type: Neutral
Formula: C11H12BrN3O
SMILES:   Brc1cc(-c2n[nH]c(N)c2)c(OCC)cc1
InChI:   InChI=1/C11H12BrN3O/c1-2-16-10-4-3-7(12)5-8(10)9-6-11(13)15-14-9/h3-6H,2H2,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.141 g/mol  logS: -3.71622  SlogP: 2.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014494  Sterimol/B1: 1.969  Sterimol/B2: 2.37742  Sterimol/B3: 2.37952
  Sterimol/B4: 10.0695  Sterimol/L: 12.0489 
 
 Surface and Volume Properties
  Accessible surface: 466.471  Positive charged surface: 255.797  Negative charged surface: 210.675  Volume: 230.25
  Hydrophobic surface: 325.503  Hydrophilic surface: 140.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.