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ASINEX-ZINC00411501

 MMsINC code: MMs00129074
Type: Neutral
Formula: C17H13BrN2O
SMILES:   Brc1ccc(NC(=O)c2cc(nc3c2cccc3)C)cc1
InChI:   InChI=1/C17H13BrN2O/c1-11-10-15(14-4-2-3-5-16(14)19-11)17(21)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=85.3101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.208 g/mol  logS: -5.34719  SlogP: 4.55802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187654  Sterimol/B1: 2.09671  Sterimol/B2: 2.53957  Sterimol/B3: 2.88684
  Sterimol/B4: 8.90257  Sterimol/L: 16.2966 
 
 Surface and Volume Properties
  Accessible surface: 534.466  Positive charged surface: 251.406  Negative charged surface: 278.024  Volume: 284.375
  Hydrophobic surface: 490.266  Hydrophilic surface: 44.2
 
 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.