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PUBCHEM-ZINC05855282

 MMsINC code: MMs03419263
Type: Neutral
Formula: C12H12BrN3O4
SMILES:   BrCC1(N=C2C(=NC1=O)C=C(N(O)O)C=C2)CC(=O)C
InChI:   InChI=1/C12H12BrN3O4/c1-7(17)5-12(6-13)11(18)14-10-4-8(16(19)20)2-3-9(10)15-12/h2-4,19-20H,5-6H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=91.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.149 g/mol  logS: -2.81726  SlogP: 1.0555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153247  Sterimol/B1: 2.39759  Sterimol/B2: 4.21663  Sterimol/B3: 4.23896
  Sterimol/B4: 8.51055  Sterimol/L: 13.1628 
 
 Surface and Volume Properties
  Accessible surface: 488.087  Positive charged surface: 238.421  Negative charged surface: 249.666  Volume: 257.5
  Hydrophobic surface: 255.277  Hydrophilic surface: 232.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.