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MAYBRIDGE-ZINC00125354

 MMsINC code: MMs02136160
Type: Neutral
Formula: C9H6BrN3O2
SMILES:   Brc1c[nH]nc1-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H6BrN3O2/c10-8-5-11-12-9(8)6-2-1-3-7(4-6)13(14)15/h1-5H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.07 g/mol  logS: -4.09672  SlogP: 2.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242152  Sterimol/B1: 2.25032  Sterimol/B2: 2.65235  Sterimol/B3: 3.65526
  Sterimol/B4: 6.32351  Sterimol/L: 12.437 
 
 Surface and Volume Properties
  Accessible surface: 400.508  Positive charged surface: 139.075  Negative charged surface: 261.433  Volume: 193.375
  Hydrophobic surface: 229.613  Hydrophilic surface: 170.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.