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CHEMBRIDGE-ZINC04472522

 MMsINC code: MMs00769868
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1ccc(OC)cc1OC
InChI:   InChI=1/C15H14BrN3O3/c1-21-13-4-3-10(14(6-13)22-2)8-18-19-15(20)11-5-12(16)9-17-7-11/h3-9H,1-2H3,(H,19,20)/b18-8-

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Potential Energy
Epot(MMFF94)=134.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.47116  SlogP: 2.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385211  Sterimol/B1: 2.42433  Sterimol/B2: 2.64305  Sterimol/B3: 3.65542
  Sterimol/B4: 8.56546  Sterimol/L: 16.5414 
 
 Surface and Volume Properties
  Accessible surface: 559.41  Positive charged surface: 350.417  Negative charged surface: 208.993  Volume: 296.5
  Hydrophobic surface: 445.672  Hydrophilic surface: 113.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.