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AURORAFEINCHEMIE-ZINC05286146

 MMsINC code: MMs00473499
Type: Neutral
Formula: C7H5Br2N2+
SMILES:   Brc1cc2[nH]c[nH+]c2cc1Br
InChI:   InChI=1/C7H4Br2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=19.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.939 g/mol  logS: -3.96097  SlogP: 2.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.2627e-08  Sterimol/B1: 2.16571  Sterimol/B2: 2.16672  Sterimol/B3: 2.56706
  Sterimol/B4: 5.46219  Sterimol/L: 10.8266 
 
 Surface and Volume Properties
  Accessible surface: 360.961  Positive charged surface: 165.524  Negative charged surface: 195.436  Volume: 176.125
  Hydrophobic surface: 251.803  Hydrophilic surface: 109.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00473500
AURORAFEINCHEMIE-ZINC05286146