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PUBCHEM-ZINC05401772

 MMsINC code: MMs03258201
Type: Neutral
Formula: C11H10BrN3O
SMILES:   Brc1cc(ccc1)C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C11H10BrN3O/c1-7-5-10(15-14-7)13-11(16)8-3-2-4-9(12)6-8/h2-6H,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=35.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.125 g/mol  logS: -3.50595  SlogP: 2.73292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00473611  Sterimol/B1: 2.16318  Sterimol/B2: 2.5119  Sterimol/B3: 3.01012
  Sterimol/B4: 5.69426  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 454.257  Positive charged surface: 208.737  Negative charged surface: 245.52  Volume: 222.625
  Hydrophobic surface: 334.844  Hydrophilic surface: 119.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.