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ENAMINE-ZINC05119702

 MMsINC code: MMs01589113
Type: Neutral
Formula: C15H11BrN4
SMILES:   Brc1ccccc1\C=N\Nc1nncc2c1cccc2
InChI:   InChI=1/C15H11BrN4/c16-14-8-4-2-6-12(14)10-18-20-15-13-7-3-1-5-11(13)9-17-19-15/h1-10H,(H,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.185 g/mol  logS: -5.02112  SlogP: 3.8383  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.98146e-07  Sterimol/B1: 2.15321  Sterimol/B2: 2.17879  Sterimol/B3: 3.49509
  Sterimol/B4: 5.35276  Sterimol/L: 16.3932 
 
 Surface and Volume Properties
  Accessible surface: 503.506  Positive charged surface: 258.014  Negative charged surface: 234.421  Volume: 270
  Hydrophobic surface: 436.075  Hydrophilic surface: 67.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.