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PUBCHEM-ZINC05705325

 MMsINC code: MMs03354438
Type: Neutral
Formula: C15H11BrN2O
SMILES:   Brc1ccc(NC2=C3C=C(C=CC3=NC2=O)C)cc1
InChI:   InChI=1/C15H11BrN2O/c1-9-2-7-13-12(8-9)14(15(19)18-13)17-11-5-3-10(16)4-6-11/h2-8H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=92.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.17 g/mol  logS: -5.30584  SlogP: 3.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846028  Sterimol/B1: 2.11037  Sterimol/B2: 3.4463  Sterimol/B3: 3.6943
  Sterimol/B4: 6.41041  Sterimol/L: 15.0337 
 
 Surface and Volume Properties
  Accessible surface: 497.103  Positive charged surface: 221.854  Negative charged surface: 275.248  Volume: 259.5
  Hydrophobic surface: 409.605  Hydrophilic surface: 87.498
 
 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: no related molecules available.