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ASINEX-ZINC04964455

 MMsINC code: MMs00413905
Type: Neutral
Formula: C20H17BrN4O
SMILES:   Brc1ccc(cc1)C(=O)NCCNc1nc2c(cc1C#N)cccc2C
InChI:   InChI=1/C20H17BrN4O/c1-13-3-2-4-15-11-16(12-22)19(25-18(13)15)23-9-10-24-20(26)14-5-7-17(21)8-6-14/h2-8,11H,9-10H2,1H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=80.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.287 g/mol  logS: -5.6234  SlogP: 4.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00518973  Sterimol/B1: 2.38009  Sterimol/B2: 2.4081  Sterimol/B3: 2.51221
  Sterimol/B4: 9.52597  Sterimol/L: 19.5133 
 
 Surface and Volume Properties
  Accessible surface: 657.382  Positive charged surface: 324.875  Negative charged surface: 327.197  Volume: 353.125
  Hydrophobic surface: 514.668  Hydrophilic surface: 142.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.