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APOLLO-ZINC04262664

 MMsINC code: MMs00057152
Type: Neutral
Formula: C8H5BrN2O2
SMILES:   Brc1cc2c([nH]nc2C(O)=O)cc1
InChI:   InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=38.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.044 g/mol  logS: -2.88031  SlogP: 2.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.57692e-07  Sterimol/B1: 2.16488  Sterimol/B2: 2.16712  Sterimol/B3: 4.52148
  Sterimol/B4: 5.00841  Sterimol/L: 11.2062 
 
 Surface and Volume Properties
  Accessible surface: 370.649  Positive charged surface: 148.053  Negative charged surface: 216.509  Volume: 169.25
  Hydrophobic surface: 206.337  Hydrophilic surface: 164.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00057153
APOLLO-ZINC04262664