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PUBCHEM-ZINC04982483

 MMsINC code: MMs03187753
Type: Neutral
Formula: C9H9BrN7O3+
SMILES:   Brc1ccc(nc1)NC(=O)Cn1nc[n+](N[N+](=O)[O-])c1
InChI:   InChI=1/C9H8BrN7O3/c10-7-1-2-8(11-3-7)13-9(18)4-15-6-16(5-12-15)14-17(19)20/h1-3,5-6,14H,4H2/p+1

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Potential Energy
Epot(MMFF94)=118.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.121 g/mol  logS: -2.73951  SlogP: -0.0316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249169  Sterimol/B1: 2.57891  Sterimol/B2: 3.23082  Sterimol/B3: 3.75926
  Sterimol/B4: 4.73387  Sterimol/L: 17.5139 
 
 Surface and Volume Properties
  Accessible surface: 509.633  Positive charged surface: 264.395  Negative charged surface: 245.238  Volume: 246.875
  Hydrophobic surface: 277.255  Hydrophilic surface: 232.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.