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NCID-ZINC01580009

 MMsINC code: MMs02237697
Type: Neutral
Formula: C5H3BrN4O2
SMILES:   Brc1c2n(nc1)C(=O)NC(=O)N2
InChI:   InChI=1/C5H3BrN4O2/c6-2-1-7-10-3(2)8-4(11)9-5(10)12/h1H,(H2,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.009 g/mol  logS: -1.752  SlogP: 0.7488  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.15476e-07  Sterimol/B1: 2.16575  Sterimol/B2: 2.16625  Sterimol/B3: 3.55223
  Sterimol/B4: 5.08307  Sterimol/L: 9.45768 
 
 Surface and Volume Properties
  Accessible surface: 324.624  Positive charged surface: 127.911  Negative charged surface: 196.713  Volume: 145.25
  Hydrophobic surface: 148.602  Hydrophilic surface: 176.022
 
 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.