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MDPI-ZINC03844480

 MMsINC code: MMs02177743
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+/m1/s1

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Potential Energy
Epot(MMFF94)=-23.4864 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: 0.269646  Sterimol/B1: 2.66372  Sterimol/B2: 3.90468  Sterimol/B3: 4.3413
  Sterimol/B4: 4.65618  Sterimol/L: 8.7814 
 
 Surface and Volume Properties
  Accessible surface: 339.79  Positive charged surface: 174.462  Negative charged surface: 165.328  Volume: 149.875
  Hydrophobic surface: 110.441  Hydrophilic surface: 229.349
 
 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.