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PUBCHEM-ZINC00033371

 MMsINC code: MMs02627884
Type: Neutral
Formula: C11H6BrN3O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C(\C(=O)N)/C#N)cc1
InChI:   InChI=1/C11H6BrN3O2/c12-5-1-2-8-6(3-5)9(11(17)15-8)7(4-13)10(14)16/h1-3H,(H2,14,16)(H,15,17)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.092 g/mol  logS: -3.98069  SlogP: 1.16368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461185  Sterimol/B1: 2.84225  Sterimol/B2: 3.25876  Sterimol/B3: 4.96623
  Sterimol/B4: 5.52852  Sterimol/L: 11.7882 
 
 Surface and Volume Properties
  Accessible surface: 427.168  Positive charged surface: 174.546  Negative charged surface: 252.622  Volume: 215
  Hydrophobic surface: 194.556  Hydrophilic surface: 232.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.