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PUBCHEM-ZINC06765117

 MMsINC code: MMs03857755
Type: Neutral
Formula: C11H10Br2N3O2+
SMILES:   Brc1cc(cc(Br)c1O)\C=C\1/[N+](C)=C(NC/1=O)N
InChI:   InChI=1/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4H,1H3,(H3,14,15,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=352867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.028 g/mol  logS: -4.36896  SlogP: 1.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823084  Sterimol/B1: 2.1779  Sterimol/B2: 3.90932  Sterimol/B3: 4.00375
  Sterimol/B4: 6.21456  Sterimol/L: 13.3028 
 
 Surface and Volume Properties
  Accessible surface: 480.354  Positive charged surface: 222.106  Negative charged surface: 258.249  Volume: 254
  Hydrophobic surface: 290.066  Hydrophilic surface: 190.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.