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CHEMDIV-ZINC06768811

 MMsINC code: MMs01018213
Type: Neutral
Formula: C15H12BrN3O
SMILES:   Brc1ccc(NC(=O)n2ncc3c2cccc3C)cc1
InChI:   InChI=1/C15H12BrN3O/c1-10-3-2-4-14-13(10)9-17-19(14)15(20)18-12-7-5-11(16)6-8-12/h2-9H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=90.4682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -5.17831  SlogP: 4.18742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142973  Sterimol/B1: 2.63504  Sterimol/B2: 2.66471  Sterimol/B3: 3.35177
  Sterimol/B4: 5.63617  Sterimol/L: 17.2395 
 
 Surface and Volume Properties
  Accessible surface: 518.237  Positive charged surface: 249.337  Negative charged surface: 263.889  Volume: 270.75
  Hydrophobic surface: 464.997  Hydrophilic surface: 53.24
 
 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.