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PEAKDALE-ZINC01736539

 MMsINC code: MMs02614132
Type: Tautomer
Formula: C10H12BrN5
SMILES:   Brc1cnc(nc1)NCCCn1ccnc1
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)

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Potential Energy
Epot(MMFF94)=2.56913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.145 g/mol  logS: -2.27067  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046284  Sterimol/B1: 2.94213  Sterimol/B2: 3.05781  Sterimol/B3: 4.13251
  Sterimol/B4: 4.1823  Sterimol/L: 17.0048 
 
 Surface and Volume Properties
  Accessible surface: 481.425  Positive charged surface: 326.069  Negative charged surface: 155.357  Volume: 230.75
  Hydrophobic surface: 386.071  Hydrophilic surface: 95.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02614131
PEAKDALE-ZINC01736539