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PEAKDALE-ZINC01736539

 MMsINC code: MMs02614131
Type: Neutral
Formula: C10H13BrN5+
SMILES:   Brc1cnc(nc1)NCCCn1cc[nH+]c1
InChI:   InChI=1/C10H12BrN5/c11-9-6-14-10(15-7-9)13-2-1-4-16-5-3-12-8-16/h3,5-8H,1-2,4H2,(H,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.632337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.153 g/mol  logS: -2.24628  SlogP: 1.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421589  Sterimol/B1: 2.75262  Sterimol/B2: 2.81234  Sterimol/B3: 3.88974
  Sterimol/B4: 4.25278  Sterimol/L: 17.0915 
 
 Surface and Volume Properties
  Accessible surface: 490.105  Positive charged surface: 367.816  Negative charged surface: 122.289  Volume: 234.75
  Hydrophobic surface: 322.498  Hydrophilic surface: 167.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02614132
PEAKDALE-ZINC01736539