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CHEMDIV-ZINC06721141

 MMsINC code: MMs01000666
Type: Neutral
Formula: C14H10BrN6+
SMILES:   Brc1ccc(-n2nnnc2-c2[nH+]c3c([nH]2)cccc3)cc1
InChI:   InChI=1/C14H9BrN6/c15-9-5-7-10(8-6-9)21-14(18-19-20-21)13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H,16,17)/p+1

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Potential Energy
Epot(MMFF94)=52.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.18 g/mol  logS: -5.48397  SlogP: 2.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528802  Sterimol/B1: 2.83533  Sterimol/B2: 3.1995  Sterimol/B3: 5.0623
  Sterimol/B4: 6.35941  Sterimol/L: 14.2131 
 
 Surface and Volume Properties
  Accessible surface: 510.959  Positive charged surface: 209.332  Negative charged surface: 267.247  Volume: 272.625
  Hydrophobic surface: 415.946  Hydrophilic surface: 95.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01000667
CHEMDIV-ZINC06721141