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IBS-ZINC00490037

 MMsINC code: MMs01738076
Type: Neutral
Formula: C10H8BrN5O
SMILES:   Brc1[nH]c2ncnc(NCc3occc3)c2n1
InChI:   InChI=1/C10H8BrN5O/c11-10-15-7-8(13-5-14-9(7)16-10)12-4-6-2-1-3-17-6/h1-3,5H,4H2,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=31.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.112 g/mol  logS: -4.79126  SlogP: 2.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469919  Sterimol/B1: 2.99912  Sterimol/B2: 3.5049  Sterimol/B3: 5.26792
  Sterimol/B4: 5.56099  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 467.534  Positive charged surface: 239.558  Negative charged surface: 227.976  Volume: 221.625
  Hydrophobic surface: 316.045  Hydrophilic surface: 151.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.