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MDPI-ZINC03844482

 MMsINC code: MMs02177745
Type: Neutral
Formula: C5H7BrN2O3
SMILES:   BrC1C(OC)NC(=O)NC1=O
InChI:   InChI=1/C5H7BrN2O3/c1-11-4-2(6)3(9)7-5(10)8-4/h2,4H,1H3,(H2,7,8,9,10)/t2-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.4476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.026 g/mol  logS: -1.25738  SlogP: -0.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125401  Sterimol/B1: 2.70564  Sterimol/B2: 3.76535  Sterimol/B3: 4.33176
  Sterimol/B4: 4.40611  Sterimol/L: 9.82102 
 
 Surface and Volume Properties
  Accessible surface: 338.091  Positive charged surface: 178.714  Negative charged surface: 159.377  Volume: 150.5
  Hydrophobic surface: 115.12  Hydrophilic surface: 222.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.