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NCID-ZINC00119258

 MMsINC code: MMs02213449
Type: Tautomer
Formula: C5H3BrN4
SMILES:   Brc1ncnc2[nH]cnc12
InChI:   InChI=1/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.011 g/mol  logS: -2.87359  SlogP: 1.1154  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.15929e-07  Sterimol/B1: 2.16436  Sterimol/B2: 2.16764  Sterimol/B3: 3.72444
  Sterimol/B4: 4.8417  Sterimol/L: 9.085 
 
 Surface and Volume Properties
  Accessible surface: 310.678  Positive charged surface: 172.901  Negative charged surface: 137.777  Volume: 133.875
  Hydrophobic surface: 192.996  Hydrophilic surface: 117.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02213448
NCID-ZINC00119258