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PUBCHEM-ZINC05818215

 MMsINC code: MMs03397404
Type: Neutral
Formula: C12H11BrN4O2
SMILES:   Brc1ccccc1C(=O)NNC(=O)c1n[nH]c(c1)C
InChI:   InChI=1/C12H11BrN4O2/c1-7-6-10(15-14-7)12(19)17-16-11(18)8-4-2-3-5-9(8)13/h2-6H,1H3,(H,14,15)(H,16,18)(H,17,19)

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Potential Energy
Epot(MMFF94)=83.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.15 g/mol  logS: -3.57614  SlogP: 1.55542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267232  Sterimol/B1: 2.1755  Sterimol/B2: 2.51183  Sterimol/B3: 3.72297
  Sterimol/B4: 5.5708  Sterimol/L: 16.9933 
 
 Surface and Volume Properties
  Accessible surface: 507.767  Positive charged surface: 245.829  Negative charged surface: 261.939  Volume: 251.375
  Hydrophobic surface: 350.959  Hydrophilic surface: 156.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.