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MAYBRIDGE-ZINC01041338

 MMsINC code: MMs02154184
Type: Neutral
Formula: C16H11BrN6
SMILES:   Brc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccccc2)cc1
InChI:   InChI=1/C16H11BrN6/c17-12-6-8-13(9-7-12)23-16(20-21-22-23)14-10-18-19-15(14)11-4-2-1-3-5-11/h1-10H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.21 g/mol  logS: -5.6606  SlogP: 3.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117409  Sterimol/B1: 3.1724  Sterimol/B2: 3.61562  Sterimol/B3: 4.42731
  Sterimol/B4: 5.86184  Sterimol/L: 15.6862 
 
 Surface and Volume Properties
  Accessible surface: 533.612  Positive charged surface: 214.624  Negative charged surface: 288.103  Volume: 297.125
  Hydrophobic surface: 437.518  Hydrophilic surface: 96.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.