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PUBCHEM-ZINC06524214

 MMsINC code: MMs03782304
Type: Neutral
Formula: C9H12BrN3O4
SMILES:   BrC1=CN(C2OC(COC2)CO)C(=O)N=C1N
InChI:   InChI=1/C9H12BrN3O4/c10-6-1-13(9(15)12-8(6)11)7-4-16-3-5(2-14)17-7/h1,5,7,14H,2-4H2,(H2,11,12,15)/t5-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=54.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.116 g/mol  logS: -1.77921  SlogP: -0.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126409  Sterimol/B1: 3.20163  Sterimol/B2: 3.85037  Sterimol/B3: 4.79519
  Sterimol/B4: 4.87356  Sterimol/L: 12.8626 
 
 Surface and Volume Properties
  Accessible surface: 449.077  Positive charged surface: 270.037  Negative charged surface: 179.04  Volume: 223.5
  Hydrophobic surface: 265.073  Hydrophilic surface: 184.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.