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PUBCHEM-ZINC01488953

 MMsINC code: MMs02812218
Type: Neutral
Formula: C17H15BrN4O
SMILES:   Brc1cc(Nc2ncnc3c2cc(NC(=O)CC)cc3)ccc1
InChI:   InChI=1/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=73.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.238 g/mol  logS: -5.56761  SlogP: 4.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039925  Sterimol/B1: 2.13766  Sterimol/B2: 3.38674  Sterimol/B3: 3.72225
  Sterimol/B4: 8.98942  Sterimol/L: 15.5472 
 
 Surface and Volume Properties
  Accessible surface: 585.35  Positive charged surface: 317.839  Negative charged surface: 260.991  Volume: 309.25
  Hydrophobic surface: 450.614  Hydrophilic surface: 134.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.