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AURORAFEINCHEMIE-ZINC00751999

 MMsINC code: MMs00447743
Type: Tautomer
Formula: C8H7BrN2
SMILES:   Brc1cc2nc([nH]c2cc1)C
InChI:   InChI=1/C8H7BrN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.062 g/mol  logS: -2.88726  SlogP: 2.63382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139309  Sterimol/B1: 2.1665  Sterimol/B2: 2.51208  Sterimol/B3: 3.63812
  Sterimol/B4: 4.27114  Sterimol/L: 11.8219 
 
 Surface and Volume Properties
  Accessible surface: 362.447  Positive charged surface: 166.336  Negative charged surface: 196.111  Volume: 162.375
  Hydrophobic surface: 313.631  Hydrophilic surface: 48.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00447742
AURORAFEINCHEMIE-ZINC00751999