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PUBCHEM-ZINC05116423

 MMsINC code: MMs03204167
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-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0355 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: 0.118769  Sterimol/B1: 2.39801  Sterimol/B2: 3.47446  Sterimol/B3: 4.26026
  Sterimol/B4: 6.60774  Sterimol/L: 14.7113 
 
 Surface and Volume Properties
  Accessible surface: 510.528  Positive charged surface: 258.011  Negative charged surface: 252.517  Volume: 283.25
  Hydrophobic surface: 421.363  Hydrophilic surface: 89.165
 
 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.