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PUBCHEM-ZINC05890614

 MMsINC code: MMs03431489
Type: Neutral
Formula: C16H18BrN3O
SMILES:   BrCC(=O)NC1C=2C(NC(=CC=2)C)C2=NC(C=CC2=C1)C
InChI:   InChI=1/C16H18BrN3O/c1-9-3-5-11-7-13(20-14(21)8-17)12-6-4-10(2)19-16(12)15(11)18-9/h3-7,9,13,16,19H,8H2,1-2H3,(H,20,21)/t9-,13+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=58.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.244 g/mol  logS: -3.9388  SlogP: 2.0074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115115  Sterimol/B1: 2.09982  Sterimol/B2: 3.84023  Sterimol/B3: 5.16509
  Sterimol/B4: 8.06105  Sterimol/L: 14.6416 
 
 Surface and Volume Properties
  Accessible surface: 552.905  Positive charged surface: 314.004  Negative charged surface: 238.902  Volume: 301.125
  Hydrophobic surface: 354.166  Hydrophilic surface: 198.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.