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PUBCHEM-ZINC00088608

 MMsINC code: MMs02632203
Type: Neutral
Formula: C13H12BrN3O
SMILES:   Brc1ccc(cc1)C1CC(=O)Nc2[nH]nc(c12)C
InChI:   InChI=1/C13H12BrN3O/c1-7-12-10(8-2-4-9(14)5-3-8)6-11(18)15-13(12)17-16-7/h2-5,10H,6H2,1H3,(H2,15,16,17,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.163 g/mol  logS: -3.4463  SlogP: 2.95472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176537  Sterimol/B1: 2.3579  Sterimol/B2: 3.26102  Sterimol/B3: 4.45579
  Sterimol/B4: 6.90223  Sterimol/L: 13.1556 
 
 Surface and Volume Properties
  Accessible surface: 452.264  Positive charged surface: 222.876  Negative charged surface: 229.388  Volume: 240.875
  Hydrophobic surface: 316.717  Hydrophilic surface: 135.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.