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IBS-ZINC00551590

 MMsINC code: MMs01754272
Type: Neutral
Formula: C15H12BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)NN)c2-c2ccccc2)cc1
InChI:   InChI=1/C15H12BrN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)14(18-12)15(20)19-17/h1-8,18H,17H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.185 g/mol  logS: -5.57652  SlogP: 3.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898154  Sterimol/B1: 2.63458  Sterimol/B2: 3.40273  Sterimol/B3: 3.40439
  Sterimol/B4: 9.25848  Sterimol/L: 12.3393 
 
 Surface and Volume Properties
  Accessible surface: 516.307  Positive charged surface: 244.632  Negative charged surface: 266.991  Volume: 269.125
  Hydrophobic surface: 376.53  Hydrophilic surface: 139.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.