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NCID-ZINC01860500

 MMsINC code: MMs02373528
Type: Neutral
Formula: C6H7BrN2O3
SMILES:   BrC=1NOC2C=1CNC2C(O)=O
InChI:   InChI=1/C6H7BrN2O3/c7-5-2-1-8-3(6(10)11)4(2)12-9-5/h3-4,8-9H,1H2,(H,10,11)/t3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=56.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.037 g/mol  logS: -1.22138  SlogP: -0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322789  Sterimol/B1: 2.17464  Sterimol/B2: 3.30193  Sterimol/B3: 3.73119
  Sterimol/B4: 5.71431  Sterimol/L: 9.80665 
 
 Surface and Volume Properties
  Accessible surface: 347.297  Positive charged surface: 181.234  Negative charged surface: 166.063  Volume: 159.25
  Hydrophobic surface: 168.593  Hydrophilic surface: 178.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.