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CHEMDIV-ZINC06732391

 MMsINC code: MMs01003808
Type: Neutral
Formula: C19H15BrN2O
SMILES:   Brc1ccc(cc1)-c1n(nc2c1C(=O)CCC2)-c1ccccc1
InChI:   InChI=1/C19H15BrN2O/c20-14-11-9-13(10-12-14)19-18-16(7-4-8-17(18)23)21-22(19)15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8H2

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Potential Energy
Epot(MMFF94)=88.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.246 g/mol  logS: -5.74975  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706223  Sterimol/B1: 2.65022  Sterimol/B2: 3.25064  Sterimol/B3: 3.5555
  Sterimol/B4: 9.66418  Sterimol/L: 13.5849 
 
 Surface and Volume Properties
  Accessible surface: 550.322  Positive charged surface: 278.286  Negative charged surface: 272.036  Volume: 311.625
  Hydrophobic surface: 505.628  Hydrophilic surface: 44.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.