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CHEMBLOCK-ZINC04629579

 MMsINC code: MMs00567150
Type: Neutral
Formula: C8H7BrN4O2
SMILES:   Brc1cc2[nH]c(nc2c([N+](=O)[O-])c1N)C
InChI:   InChI=1/C8H7BrN4O2/c1-3-11-5-2-4(9)6(10)8(13(14)15)7(5)12-3/h2H,10H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=60.7702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.074 g/mol  logS: -3.39837  SlogP: 2.12422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245782  Sterimol/B1: 2.86461  Sterimol/B2: 2.86566  Sterimol/B3: 4.18009
  Sterimol/B4: 5.38471  Sterimol/L: 11.3826 
 
 Surface and Volume Properties
  Accessible surface: 408.347  Positive charged surface: 168.633  Negative charged surface: 239.714  Volume: 190.25
  Hydrophobic surface: 243.554  Hydrophilic surface: 164.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.