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KEYORGANICS-ZINC01395179

 MMsINC code: MMs02102584
Type: Neutral
Formula: C7H4BrN3O2
SMILES:   Brc1cc([N+](=O)[O-])c2[nH]ncc2c1
InChI:   InChI=1/C7H4BrN3O2/c8-5-1-4-3-9-10-7(4)6(2-5)11(12)13/h1-3H,(H,9,10)

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Potential Energy
Epot(MMFF94)=39.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.032 g/mol  logS: -3.54822  SlogP: 2.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59345e-07  Sterimol/B1: 2.166  Sterimol/B2: 2.166  Sterimol/B3: 4.3928
  Sterimol/B4: 5.89284  Sterimol/L: 10.1562 
 
 Surface and Volume Properties
  Accessible surface: 353.515  Positive charged surface: 120.005  Negative charged surface: 227.126  Volume: 161.625
  Hydrophobic surface: 226.648  Hydrophilic surface: 126.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.