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PUBCHEM-ZINC04646560

 MMsINC code: MMs03145081
Type: Neutral
Formula: C12H10BrN3O4
SMILES:   Brc1c(n(nc1[N+](=O)[O-])Cc1cc(ccc1)C(O)=O)C
InChI:   InChI=1/C12H10BrN3O4/c1-7-10(13)11(16(19)20)14-15(7)6-8-3-2-4-9(5-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=82.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.133 g/mol  logS: -3.9575  SlogP: 2.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144055  Sterimol/B1: 2.28295  Sterimol/B2: 3.36251  Sterimol/B3: 4.24207
  Sterimol/B4: 7.15872  Sterimol/L: 13.6284 
 
 Surface and Volume Properties
  Accessible surface: 487.663  Positive charged surface: 205.543  Negative charged surface: 282.12  Volume: 256.5
  Hydrophobic surface: 277.343  Hydrophilic surface: 210.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03145082
PUBCHEM-ZINC04646560