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CHEMBRIDGE-ZINC03879038

 MMsINC code: MMs00756080
Type: Neutral
Formula: C12H7BrN4O3
SMILES:   Brc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H7BrN4O3/c13-7-1-3-8(4-2-7)14-10-6-5-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.749 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: 0.0561239  Sterimol/B1: 2.10162  Sterimol/B2: 3.69635  Sterimol/B3: 4.07502
  Sterimol/B4: 5.6401  Sterimol/L: 14.7785 
 
 Surface and Volume Properties
  Accessible surface: 470.632  Positive charged surface: 158.645  Negative charged surface: 311.987  Volume: 242
  Hydrophobic surface: 283.157  Hydrophilic surface: 187.475
 
 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.