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CHEMBLOCK-ZINC00034215

 MMsINC code: MMs00486550
Type: Neutral
Formula: C6H3BrN4
SMILES:   Brc1[nH]c(N)c(C#N)c1C#N
InChI:   InChI=1/C6H3BrN4/c7-5-3(1-8)4(2-9)6(10)11-5/h11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.022 g/mol  logS: -1.96375  SlogP: 1.10277  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75409e-06  Sterimol/B1: 2.16128  Sterimol/B2: 2.17072  Sterimol/B3: 3.05964
  Sterimol/B4: 6.90013  Sterimol/L: 9.80078 
 
 Surface and Volume Properties
  Accessible surface: 347.103  Positive charged surface: 126.038  Negative charged surface: 221.066  Volume: 149.125
  Hydrophobic surface: 125.16  Hydrophilic surface: 221.943
 
 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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Ions/Tautomers related molecules: no related molecules available.