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PUBCHEM-ZINC04576828

 MMsINC code: MMs03136986
Type: Neutral
Formula: C6H7BrN2O4
SMILES:   BrOC(=O)NC(CC#N)C(OC)=O
InChI:   InChI=1/C6H7BrN2O4/c1-12-5(10)4(2-3-8)9-6(11)13-7/h4H,2H2,1H3,(H,9,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=24.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.036 g/mol  logS: -1.71284  SlogP: 0.477784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703955  Sterimol/B1: 2.62685  Sterimol/B2: 3.17107  Sterimol/B3: 3.45903
  Sterimol/B4: 4.80868  Sterimol/L: 12.9602 
 
 Surface and Volume Properties
  Accessible surface: 395.923  Positive charged surface: 307.649  Negative charged surface: 88.2744  Volume: 174.75
  Hydrophobic surface: 255.892  Hydrophilic surface: 140.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.