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PUBCHEM-ZINC00003901

 MMsINC code: MMs02625717
Type: Neutral
Formula: C10H13BrN4O3
SMILES:   Brc1c2c(ncnc2N)n(c1)COC(CO)CO
InChI:   InChI=1/C10H13BrN4O3/c11-7-1-15(5-18-6(2-16)3-17)10-8(7)9(12)13-4-14-10/h1,4,6,16-17H,2-3,5H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=56.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.143 g/mol  logS: -2.2743  SlogP: 0.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676511  Sterimol/B1: 3.50782  Sterimol/B2: 3.93659  Sterimol/B3: 4.25343
  Sterimol/B4: 5.95395  Sterimol/L: 13.7849 
 
 Surface and Volume Properties
  Accessible surface: 487.092  Positive charged surface: 327.903  Negative charged surface: 154.175  Volume: 243.875
  Hydrophobic surface: 263.864  Hydrophilic surface: 223.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.