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NCID-ZINC06003962

 MMsINC code: MMs02515187
Type: Neutral
Formula: C5H7BrN2O3
SMILES:   BrC1=NOC(C1)C(N)C(O)=O
InChI:   InChI=1/C5H7BrN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=40.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.026 g/mol  logS: -1.01689  SlogP: -0.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1822  Sterimol/B1: 2.3799  Sterimol/B2: 2.94938  Sterimol/B3: 3.88713
  Sterimol/B4: 4.09594  Sterimol/L: 11.6223 
 
 Surface and Volume Properties
  Accessible surface: 344.962  Positive charged surface: 145.708  Negative charged surface: 199.254  Volume: 152.625
  Hydrophobic surface: 162.225  Hydrophilic surface: 182.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.