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PUBCHEM-ZINC01493021

 MMsINC code: MMs02812284
Type: Neutral
Formula: C4H4BrN3O2
SMILES:   BrC1=CN(N)C(=O)NC1=O
InChI:   InChI=1/C4H4BrN3O2/c5-2-1-8(6)4(10)7-3(2)9/h1H,6H2,(H,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.999 g/mol  logS: -1.55206  SlogP: -0.2429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103152  Sterimol/B1: 2.097  Sterimol/B2: 2.2468  Sterimol/B3: 3.22423
  Sterimol/B4: 4.91212  Sterimol/L: 9.05994 
 
 Surface and Volume Properties
  Accessible surface: 304.588  Positive charged surface: 122.518  Negative charged surface: 182.07  Volume: 130.125
  Hydrophobic surface: 123.903  Hydrophilic surface: 180.685
 
 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.