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CHEMBRIDGE-ZINC02895900

 MMsINC code: MMs00737744
Type: Neutral
Formula: C7H9BrN3O+
SMILES:   Brc1ccc([n+](c1)CC(=O)N)N
InChI:   InChI=1/C7H8BrN3O/c8-5-1-2-6(9)11(3-5)4-7(10)12/h1-3,9H,4H2,(H2,10,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.073 g/mol  logS: -1.39745  SlogP: 0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958365  Sterimol/B1: 3.06129  Sterimol/B2: 3.12008  Sterimol/B3: 4.3215
  Sterimol/B4: 4.98689  Sterimol/L: 10.7841 
 
 Surface and Volume Properties
  Accessible surface: 373.909  Positive charged surface: 201.813  Negative charged surface: 172.096  Volume: 174.125
  Hydrophobic surface: 202.244  Hydrophilic surface: 171.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.