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CHEMBRIDGE-ZINC04952540

 MMsINC code: MMs00814119
Type: Neutral
Formula: C12H7BrN4O3
SMILES:   Brc1ccccc1Nc1c2nonc2ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H7BrN4O3/c13-7-3-1-2-4-8(7)14-12-10(17(18)19)6-5-9-11(12)16-20-15-9/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.117 g/mol  logS: -5.34047  SlogP: 3.6371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923879  Sterimol/B1: 2.097  Sterimol/B2: 3.38151  Sterimol/B3: 4.58553
  Sterimol/B4: 6.46038  Sterimol/L: 12.2144 
 
 Surface and Volume Properties
  Accessible surface: 450.525  Positive charged surface: 170.76  Negative charged surface: 279.765  Volume: 240.125
  Hydrophobic surface: 295.381  Hydrophilic surface: 155.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.