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PUBCHEM-ZINC05116420

 MMsINC code: MMs03204164
Type: Neutral
Formula: C12H14Br2N4O
SMILES:   Brc1nc(Br)n(C)c1C(O)(Cc1nc(cnc1)C)C
InChI:   InChI=1/C12H14Br2N4O/c1-7-5-15-6-8(16-7)4-12(2,19)9-10(13)17-11(14)18(9)3/h5-6,19H,4H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=84.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.079 g/mol  logS: -3.00744  SlogP: 3.16439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110766  Sterimol/B1: 3.05616  Sterimol/B2: 4.23537  Sterimol/B3: 4.37919
  Sterimol/B4: 4.77473  Sterimol/L: 15.2398 
 
 Surface and Volume Properties
  Accessible surface: 511.988  Positive charged surface: 257.804  Negative charged surface: 254.184  Volume: 282.25
  Hydrophobic surface: 424.876  Hydrophilic surface: 87.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.