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CHEMBLOCK-ZINC04770869

 MMsINC code: MMs00578408
Type: Ionized
Formula: C11H6BrN2O3-
SMILES:   Brc1ccc(cc1)-c1nn(C=O)c(c1)C(=O)[O-]
InChI:   InChI=1/C11H7BrN2O3/c12-8-3-1-7(2-4-8)9-5-10(11(16)17)14(6-15)13-9/h1-6H,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=26.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.084 g/mol  logS: -3.86686  SlogP: 0.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.28391e-05  Sterimol/B1: 2.15489  Sterimol/B2: 2.17711  Sterimol/B3: 3.44491
  Sterimol/B4: 5.67864  Sterimol/L: 14.5721 
 
 Surface and Volume Properties
  Accessible surface: 439.576  Positive charged surface: 158.634  Negative charged surface: 280.942  Volume: 217.875
  Hydrophobic surface: 266.183  Hydrophilic surface: 173.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00578407
CHEMBLOCK-ZINC04770869