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AURORAFEINCHEMIE-ZINC03883310

 MMsINC code: MMs00457698
Type: Neutral
Formula: C7H6BrN3
SMILES:   Brc1cc2[nH]nc(N)c2cc1
InChI:   InChI=1/C7H6BrN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.05 g/mol  logS: -2.79013  SlogP: 1.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.10139e-07  Sterimol/B1: 2.16569  Sterimol/B2: 2.16631  Sterimol/B3: 2.4271
  Sterimol/B4: 5.70211  Sterimol/L: 11.5366 
 
 Surface and Volume Properties
  Accessible surface: 345.186  Positive charged surface: 152.132  Negative charged surface: 186.67  Volume: 156.375
  Hydrophobic surface: 209.425  Hydrophilic surface: 135.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.