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PUBCHEM-ZINC00304275

 MMsINC code: MMs02652155
Type: Neutral
Formula: C15H13BrN2O
SMILES:   Brc1ccc(cc1)C(=O)\C=C\Nc1ncccc1C
InChI:   InChI=1/C15H13BrN2O/c1-11-3-2-9-17-15(11)18-10-8-14(19)12-4-6-13(16)7-5-12/h2-10H,1H3,(H,17,18)/b10-8+

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Potential Energy
Epot(MMFF94)=68.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.186 g/mol  logS: -3.85714  SlogP: 3.96102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00288264  Sterimol/B1: 1.98465  Sterimol/B2: 2.16923  Sterimol/B3: 2.51215
  Sterimol/B4: 6.74692  Sterimol/L: 17.641 
 
 Surface and Volume Properties
  Accessible surface: 527.164  Positive charged surface: 249.298  Negative charged surface: 277.866  Volume: 269.625
  Hydrophobic surface: 469.822  Hydrophilic surface: 57.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02652156
PUBCHEM-ZINC00304275