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NCID-ZINC01765155

 MMsINC code: MMs02369359
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+/m0/s1

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Potential Energy
Epot(MMFF94)=-19.0147 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: 0.507375  Sterimol/B1: 2.22577  Sterimol/B2: 3.35863  Sterimol/B3: 4.04984
  Sterimol/B4: 4.81737  Sterimol/L: 8.89121 
 
 Surface and Volume Properties
  Accessible surface: 324.457  Positive charged surface: 156.854  Negative charged surface: 167.603  Volume: 147
  Hydrophobic surface: 57.2048  Hydrophilic surface: 267.2522
 
 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.