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CHEMBRIDGE-ZINC03897751

 MMsINC code: MMs00756915
Type: Neutral
Formula: C11H7BrN2O4
SMILES:   Brc1oc(cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H7BrN2O4/c12-10-6-5-9(18-10)11(15)13-7-3-1-2-4-8(7)14(16)17/h1-6H,(H,13,15)

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Potential Energy
Epot(MMFF94)=62.9173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.091 g/mol  logS: -5.29832  SlogP: 3.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218205  Sterimol/B1: 2.5045  Sterimol/B2: 2.88818  Sterimol/B3: 2.95153
  Sterimol/B4: 6.66469  Sterimol/L: 14.1444 
 
 Surface and Volume Properties
  Accessible surface: 461.091  Positive charged surface: 162.853  Negative charged surface: 298.238  Volume: 227
  Hydrophobic surface: 347.377  Hydrophilic surface: 113.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.