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NCID-ZINC01643032

 MMsINC code: MMs02284642
Type: Neutral
Formula: C8H8BrN3O3
SMILES:   BrC=1NOC(N2C=C(C)C(=O)NC2=O)C=1
InChI:   InChI=1/C8H8BrN3O3/c1-4-3-12(8(14)10-7(4)13)6-2-5(9)11-15-6/h2-3,6,11H,1H3,(H,10,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=9.41029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.074 g/mol  logS: -1.91437  SlogP: 0.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087221  Sterimol/B1: 2.6462  Sterimol/B2: 3.29321  Sterimol/B3: 3.71539
  Sterimol/B4: 4.99791  Sterimol/L: 12.7054 
 
 Surface and Volume Properties
  Accessible surface: 405.944  Positive charged surface: 187.554  Negative charged surface: 218.39  Volume: 193.25
  Hydrophobic surface: 237.199  Hydrophilic surface: 168.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.