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CHEMBRIDGE-ZINC00438532

 MMsINC code: MMs00615290
Type: Neutral
Formula: C11H9BrN2O2
SMILES:   Brc1oc(cc1)C(=O)NCc1ccncc1
InChI:   InChI=1/C11H9BrN2O2/c12-10-2-1-9(16-10)11(15)14-7-8-3-5-13-6-4-8/h1-6H,7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=22.0142 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: 0.0928755  Sterimol/B1: 3.33955  Sterimol/B2: 3.62148  Sterimol/B3: 3.62368
  Sterimol/B4: 6.18557  Sterimol/L: 13.6125 
 
 Surface and Volume Properties
  Accessible surface: 463.377  Positive charged surface: 244.948  Negative charged surface: 218.428  Volume: 219.625
  Hydrophobic surface: 383.894  Hydrophilic surface: 79.483
 
 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.