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PUBCHEM-ZINC02789514

 MMsINC code: MMs02927101
Type: Neutral
Formula: C11H9BrN6O
SMILES:   BrC=1C=Nc2n(nc(c2)C(=O)Nc2nn(cc2)C)C=1
InChI:   InChI=1/C11H9BrN6O/c1-17-3-2-9(16-17)14-11(19)8-4-10-13-5-7(12)6-18(10)15-8/h2-6H,1H3,(H,14,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.138 g/mol  logS: -2.52774  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311554  Sterimol/B1: 2.16482  Sterimol/B2: 2.51312  Sterimol/B3: 3.20645
  Sterimol/B4: 5.07735  Sterimol/L: 17.3223 
 
 Surface and Volume Properties
  Accessible surface: 501.915  Positive charged surface: 254.801  Negative charged surface: 247.114  Volume: 245.125
  Hydrophobic surface: 335.518  Hydrophilic surface: 166.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.