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COMBIBLOCK-ZINC04352757

 MMsINC code: MMs01120378
Type: Neutral
Formula: C5H8BrN2+
SMILES:   Brc1[nH+]cc(n1C)C
InChI:   InChI=1/C5H7BrN2/c1-4-3-7-5(6)8(4)2/h3H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.13655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.037 g/mol  logS: -1.86424  SlogP: 1.26932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726545  Sterimol/B1: 2.37898  Sterimol/B2: 2.38261  Sterimol/B3: 4.00553
  Sterimol/B4: 4.12093  Sterimol/L: 9.56496 
 
 Surface and Volume Properties
  Accessible surface: 311.883  Positive charged surface: 200.756  Negative charged surface: 111.127  Volume: 136.125
  Hydrophobic surface: 233.238  Hydrophilic surface: 78.645
 
 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


MMs01120379
COMBIBLOCK-ZINC04352757