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PUBCHEM-ZINC05490871

 MMsINC code: MMs03285402
Type: Neutral
Formula: C11H10BrN3O2
SMILES:   BrC=1C(=O)NC(=NC=1Oc1cc(ccc1)C)N
InChI:   InChI=1/C11H10BrN3O2/c1-6-3-2-4-7(5-6)17-10-8(12)9(16)14-11(13)15-10/h2-5H,1H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=12.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.124 g/mol  logS: -4.35476  SlogP: 1.49122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160197  Sterimol/B1: 2.6491  Sterimol/B2: 2.71273  Sterimol/B3: 4.92858
  Sterimol/B4: 6.54895  Sterimol/L: 12.5224 
 
 Surface and Volume Properties
  Accessible surface: 467.001  Positive charged surface: 248.212  Negative charged surface: 218.789  Volume: 227.25
  Hydrophobic surface: 313.247  Hydrophilic surface: 153.754
 
 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.