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CHEMDIV-ZINC00238271

 MMsINC code: MMs00845034
Type: Neutral
Formula: C8H8BrN3O2
SMILES:   Brc1ccccc1NC(=O)NC(=O)N
InChI:   InChI=1/C8H8BrN3O2/c9-5-3-1-2-4-6(5)11-8(14)12-7(10)13/h1-4H,(H4,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.075 g/mol  logS: -2.8531  SlogP: 1.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920487  Sterimol/B1: 2.17421  Sterimol/B2: 2.53686  Sterimol/B3: 2.64896
  Sterimol/B4: 6.70987  Sterimol/L: 13.0604 
 
 Surface and Volume Properties
  Accessible surface: 401.115  Positive charged surface: 196.418  Negative charged surface: 204.697  Volume: 189.125
  Hydrophobic surface: 232.619  Hydrophilic surface: 168.496
 
 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.