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CHEMBRIDGE-ZINC04459379

 MMsINC code: MMs00769597
Type: Neutral
Formula: C17H12BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1c2c(ccc1O)cccc2
InChI:   InChI=1/C17H12BrN3O2/c18-13-7-12(8-19-9-13)17(23)21-20-10-15-14-4-2-1-3-11(14)5-6-16(15)22/h1-10,22H,(H,21,23)/b20-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.206 g/mol  logS: -4.88633  SlogP: 3.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201976  Sterimol/B1: 2.51813  Sterimol/B2: 3.12785  Sterimol/B3: 5.23388
  Sterimol/B4: 7.39225  Sterimol/L: 14.5869 
 
 Surface and Volume Properties
  Accessible surface: 550.619  Positive charged surface: 277.963  Negative charged surface: 267.396  Volume: 300
  Hydrophobic surface: 420.087  Hydrophilic surface: 130.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.