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CHEMBRIDGE-ZINC00182296

 MMsINC code: MMs00593583
Type: Neutral
Formula: C12H11BrN2
SMILES:   Brc1ccc(NCc2cccnc2)cc1
InChI:   InChI=1/C12H11BrN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.138 g/mol  logS: -2.78149  SlogP: 3.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718173  Sterimol/B1: 2.56781  Sterimol/B2: 3.60441  Sterimol/B3: 3.84058
  Sterimol/B4: 4.66027  Sterimol/L: 15.6172 
 
 Surface and Volume Properties
  Accessible surface: 452.389  Positive charged surface: 240.561  Negative charged surface: 211.829  Volume: 222.5
  Hydrophobic surface: 418.016  Hydrophilic surface: 34.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.