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ENAMINE-ZINC03300709

 MMsINC code: MMs01358399
Type: Neutral
Formula: C21H17BrN4
SMILES:   Brc1ccc(cc1)-c1nn(-c2ccccc2)c(Nc2ccccc2N)c1
InChI:   InChI=1/C21H17BrN4/c22-16-12-10-15(11-13-16)20-14-21(24-19-9-5-4-8-18(19)23)26(25-20)17-6-2-1-3-7-17/h1-14,24H,23H2

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Potential Energy
Epot(MMFF94)=142.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.299 g/mol  logS: -6.67682  SlogP: 5.6276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440933  Sterimol/B1: 2.71627  Sterimol/B2: 2.72327  Sterimol/B3: 3.47428
  Sterimol/B4: 11.6015  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 635.093  Positive charged surface: 296.667  Negative charged surface: 338.426  Volume: 354
  Hydrophobic surface: 566.802  Hydrophilic surface: 68.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.