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PUBCHEM-ZINC04877252

 MMsINC code: MMs03180947
Type: Ionized
Formula: C8H9BrN3O6-
SMILES:   Brc1n(cnc1[N+](=O)[O-])C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C8H9BrN3O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-14H,1H2/q-1/t3-,4+,5+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.079 g/mol  logS: -2.02236  SlogP: -0.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100648  Sterimol/B1: 2.86999  Sterimol/B2: 3.48888  Sterimol/B3: 3.54896
  Sterimol/B4: 5.7446  Sterimol/L: 12.7204 
 
 Surface and Volume Properties
  Accessible surface: 433.606  Positive charged surface: 185.608  Negative charged surface: 247.997  Volume: 217.625
  Hydrophobic surface: 214.516  Hydrophilic surface: 219.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03180946
PUBCHEM-ZINC04877252