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PUBCHEM-ZINC00343403

 MMsINC code: MMs02659698
Type: Neutral
Formula: C5H6BrN3
SMILES:   Brc1cncnc1NC
InChI:   InChI=1/C5H6BrN3/c1-7-5-4(6)2-8-3-9-5/h2-3H,1H3,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.028 g/mol  logS: -1.48585  SlogP: 1.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258361  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 3.92242
  Sterimol/B4: 5.32938  Sterimol/L: 9.56592 
 
 Surface and Volume Properties
  Accessible surface: 313.769  Positive charged surface: 205.663  Negative charged surface: 108.106  Volume: 137
  Hydrophobic surface: 240.514  Hydrophilic surface: 73.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.