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PEAKDALE-ZINC01495486

 MMsINC code: MMs02609391
Type: Neutral
Formula: C7H8BrN3
SMILES:   Brc1cnc(nc1)NC1CC1
InChI:   InChI=1/C7H8BrN3/c8-5-3-9-7(10-4-5)11-6-1-2-6/h3-4,6H,1-2H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.77483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.066 g/mol  logS: -2.32871  SlogP: 1.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541135  Sterimol/B1: 2.52688  Sterimol/B2: 2.70722  Sterimol/B3: 2.97376
  Sterimol/B4: 4.59476  Sterimol/L: 12.3283 
 
 Surface and Volume Properties
  Accessible surface: 375.233  Positive charged surface: 218.852  Negative charged surface: 156.381  Volume: 166.25
  Hydrophobic surface: 281.185  Hydrophilic surface: 94.048
 
 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.