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PUBCHEM-ZINC06491704

 MMsINC code: MMs03765327
Type: Neutral
Formula: C8H8BrN3O3
SMILES:   BrC1=NOC(N2C=C(C)C(=O)NC2=O)C1
InChI:   InChI=1/C8H8BrN3O3/c1-4-3-12(8(14)10-7(4)13)6-2-5(9)11-15-6/h3,6H,2H2,1H3,(H,10,13,14)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.17014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.074 g/mol  logS: -1.94389  SlogP: 0.8968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704037  Sterimol/B1: 2.45346  Sterimol/B2: 2.90336  Sterimol/B3: 3.47609
  Sterimol/B4: 5.24605  Sterimol/L: 13.235 
 
 Surface and Volume Properties
  Accessible surface: 410.203  Positive charged surface: 169.969  Negative charged surface: 240.234  Volume: 193.5
  Hydrophobic surface: 257.131  Hydrophilic surface: 153.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.