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CHEMDIV-ZINC04970343

 MMsINC code: MMs00975728
Type: Neutral
Formula: C22H14BrN3
SMILES:   Brc1ccc(cc1)-c1nn(c2c1cnc1c2cccc1)-c1ccccc1
InChI:   InChI=1/C22H14BrN3/c23-16-12-10-15(11-13-16)21-19-14-24-20-9-5-4-8-18(20)22(19)26(25-21)17-6-2-1-3-7-17/h1-14H

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Potential Energy
Epot(MMFF94)=130.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.279 g/mol  logS: -7.45958  SlogP: 6.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427105  Sterimol/B1: 2.60784  Sterimol/B2: 3.05857  Sterimol/B3: 3.20034
  Sterimol/B4: 9.62057  Sterimol/L: 16.2952 
 
 Surface and Volume Properties
  Accessible surface: 600.568  Positive charged surface: 273.886  Negative charged surface: 317.664  Volume: 344.125
  Hydrophobic surface: 563.025  Hydrophilic surface: 37.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.