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APOLLO-ZINC02243455

 MMsINC code: MMs00051306
Type: Ionized
Formula: C7H6BrN2O2-
SMILES:   Brc1cc(C(=O)[O-])c(NN)cc1
InChI:   InChI=1/C7H7BrN2O2/c8-4-1-2-6(10-9)5(3-4)7(11)12/h1-3,10H,9H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.041 g/mol  logS: -2.40593  SlogP: 0.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166533  Sterimol/B1: 2.16586  Sterimol/B2: 2.16614  Sterimol/B3: 2.48412
  Sterimol/B4: 6.76449  Sterimol/L: 11.1634 
 
 Surface and Volume Properties
  Accessible surface: 364.611  Positive charged surface: 148.175  Negative charged surface: 216.436  Volume: 163.125
  Hydrophobic surface: 204  Hydrophilic surface: 160.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00051305
APOLLO-ZINC02243455