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ACDBLOCKS-ZINC00274655

 MMsINC code: MMs00000173
Type: Neutral
Formula: C9H8BrN3
SMILES:   Brc1ccc(cc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.088 g/mol  logS: -3.33863  SlogP: 2.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.00691e-07  Sterimol/B1: 2.16403  Sterimol/B2: 2.16797  Sterimol/B3: 2.48838
  Sterimol/B4: 5.06302  Sterimol/L: 13.8061 
 
 Surface and Volume Properties
  Accessible surface: 390.623  Positive charged surface: 177.938  Negative charged surface: 212.686  Volume: 187.875
  Hydrophobic surface: 266.108  Hydrophilic surface: 124.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.