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ALFAAESAR-ZINC01027574

 MMsINC code: MMs00021152
Type: Neutral
Formula: C4H6BrN3
SMILES:   Brc1cnn(C)c1N
InChI:   InChI=1/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.017 g/mol  logS: -0.83746  SlogP: 1.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370132  Sterimol/B1: 2.16658  Sterimol/B2: 2.51303  Sterimol/B3: 3.22585
  Sterimol/B4: 4.27655  Sterimol/L: 9.33925 
 
 Surface and Volume Properties
  Accessible surface: 302.749  Positive charged surface: 170.898  Negative charged surface: 131.85  Volume: 123
  Hydrophobic surface: 231.939  Hydrophilic surface: 70.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.