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ASINEX-ZINC00198942

 MMsINC code: MMs00090887
Type: Neutral
Formula: C11H9BrN2O2
SMILES:   Brc1oc(cc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C11H9BrN2O2/c12-10-4-3-9(16-10)11(15)14-7-8-2-1-5-13-6-8/h1-6H,7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.109 g/mol  logS: -3.19399  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726379  Sterimol/B1: 2.61574  Sterimol/B2: 4.60438  Sterimol/B3: 4.78021
  Sterimol/B4: 4.78669  Sterimol/L: 14.1059 
 
 Surface and Volume Properties
  Accessible surface: 464.878  Positive charged surface: 239.349  Negative charged surface: 225.529  Volume: 221
  Hydrophobic surface: 387.527  Hydrophilic surface: 77.351
 
 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.