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PUBCHEM-ZINC06083934

 MMsINC code: MMs03533684
Type: Ionized
Formula: C11H7BrN5O4-
SMILES:   Brc1cc(C(=O)[O-])c(N=NC=2C(=O)NC(=O)NC=2N)cc1
InChI:   InChI=1/C11H8BrN5O4/c12-4-1-2-6(5(3-4)10(19)20)16-17-7-8(13)14-11(21)15-9(7)18/h1-3H,(H,19,20)(H4,13,14,15,18,21)/p-1/b17-16+

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Potential Energy
Epot(MMFF94)=10.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.112 g/mol  logS: -3.70824  SlogP: -0.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133889  Sterimol/B1: 2.48951  Sterimol/B2: 3.97359  Sterimol/B3: 4.52025
  Sterimol/B4: 6.74169  Sterimol/L: 15.9792 
 
 Surface and Volume Properties
  Accessible surface: 504.939  Positive charged surface: 215.341  Negative charged surface: 289.598  Volume: 250.25
  Hydrophobic surface: 203.597  Hydrophilic surface: 301.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03533683
PUBCHEM-ZINC06083934