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NCID-ZINC05851666

 MMsINC code: MMs02508025
Type: Neutral
Formula: C6H7BrN2O3
SMILES:   BrC1=NOC2C1C(NC2)C(O)=O
InChI:   InChI=1/C6H7BrN2O3/c7-5-3-2(12-9-5)1-8-4(3)6(10)11/h2-4,8H,1H2,(H,10,11)/t2-,3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=34.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.037 g/mol  logS: -1.11587  SlogP: -0.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184259  Sterimol/B1: 2.27161  Sterimol/B2: 2.93842  Sterimol/B3: 2.96209
  Sterimol/B4: 6.87998  Sterimol/L: 9.07045 
 
 Surface and Volume Properties
  Accessible surface: 343.091  Positive charged surface: 165.991  Negative charged surface: 177.1  Volume: 158.875
  Hydrophobic surface: 185.57  Hydrophilic surface: 157.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02508026
NCID-ZINC05851666