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PEAKDALE-ZINC01736538

 MMsINC code: MMs02614130
Type: Ionized
Formula: C11H18BrN4O+
SMILES:   Brc1cnc(nc1)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C11H17BrN4O/c12-10-8-14-11(15-9-10)13-2-1-3-16-4-6-17-7-5-16/h8-9H,1-7H2,(H,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=27.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.196 g/mol  logS: -2.14308  SlogP: -0.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343843  Sterimol/B1: 2.47117  Sterimol/B2: 2.90302  Sterimol/B3: 3.42964
  Sterimol/B4: 4.7686  Sterimol/L: 17.5334 
 
 Surface and Volume Properties
  Accessible surface: 513.427  Positive charged surface: 379.119  Negative charged surface: 134.309  Volume: 256.5
  Hydrophobic surface: 414.95  Hydrophilic surface: 98.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02614129
PEAKDALE-ZINC01736538