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CHEMBRIDGE-ZINC04020496

 MMsINC code: MMs00759690
Type: Tautomer
Formula: C14H12BrN3O5
SMILES:   Brc1cc(\C=C/C=2NC(=O)NC(=O)C=2[N+](=O)[O-])c(OCC)cc1
InChI:   InChI=1/C14H12BrN3O5/c1-2-23-11-6-4-9(15)7-8(11)3-5-10-12(18(21)22)13(19)17-14(20)16-10/h3-7H,2H2,1H3,(H2,16,17,19,20)/b5-3-

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Potential Energy
Epot(MMFF94)=94.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.17 g/mol  logS: -5.27981  SlogP: 2.1887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124765  Sterimol/B1: 2.87332  Sterimol/B2: 2.96796  Sterimol/B3: 4.83854
  Sterimol/B4: 7.69379  Sterimol/L: 14.2177 
 
 Surface and Volume Properties
  Accessible surface: 527.059  Positive charged surface: 236.435  Negative charged surface: 290.624  Volume: 284.625
  Hydrophobic surface: 312.673  Hydrophilic surface: 214.386
 
 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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Parent related molecule:


MMs00759689
CHEMBRIDGE-ZINC04020496