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CHEMBLOCK-ZINC04770869

 MMsINC code: MMs00578407
Type: Neutral
Formula: C11H7BrN2O3
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)

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Potential Energy
Epot(MMFF94)=36.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.092 g/mol  logS: -3.60641  SlogP: 2.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6312e-07  Sterimol/B1: 2.16542  Sterimol/B2: 2.16658  Sterimol/B3: 3.51959
  Sterimol/B4: 5.40178  Sterimol/L: 14.9937 
 
 Surface and Volume Properties
  Accessible surface: 447.033  Positive charged surface: 184.503  Negative charged surface: 262.531  Volume: 220.625
  Hydrophobic surface: 258.939  Hydrophilic surface: 188.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00578408
CHEMBLOCK-ZINC04770869