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PUBCHEM-ZINC06524252

 MMsINC code: MMs03782341
Type: Neutral
Formula: C8H10BrN3O4
SMILES:   BrC1=CN(C2OC(OC2)CO)C(=O)N=C1N
InChI:   InChI=1/C8H10BrN3O4/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=37.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.089 g/mol  logS: -1.65994  SlogP: -0.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618741  Sterimol/B1: 2.48236  Sterimol/B2: 3.48699  Sterimol/B3: 4.35216
  Sterimol/B4: 5.16511  Sterimol/L: 12.7562 
 
 Surface and Volume Properties
  Accessible surface: 425.166  Positive charged surface: 250.479  Negative charged surface: 174.687  Volume: 205.625
  Hydrophobic surface: 238.322  Hydrophilic surface: 186.844
 
 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.