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NCID-ZINC05369104

 MMsINC code: MMs02455286
Type: Neutral
Formula: C5H7BrN2O3
SMILES:   BrC1(C)C(O)NC(=O)NC1=O
InChI:   InChI=1/C5H7BrN2O3/c1-5(6)2(9)7-4(11)8-3(5)10/h2,9H,1H3,(H2,7,8,10,11)/t2-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.026 g/mol  logS: -1.23941  SlogP: -0.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265186  Sterimol/B1: 2.95413  Sterimol/B2: 3.68098  Sterimol/B3: 3.93036
  Sterimol/B4: 4.65203  Sterimol/L: 9.16546 
 
 Surface and Volume Properties
  Accessible surface: 323.993  Positive charged surface: 155.051  Negative charged surface: 168.942  Volume: 147.75
  Hydrophobic surface: 57.4405  Hydrophilic surface: 266.5525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.