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ASINEX-ZINC01368926

 MMsINC code: MMs00250079
Type: Tautomer
Formula: C20H17FN4
SMILES:   Fc1ccc(cc1)CNC=1n2c3c(nc2N=C2C=1CCC2)cccc3
InChI:   InChI=1/C20H17FN4/c21-14-10-8-13(9-11-14)12-22-19-15-4-3-6-16(15)23-20-24-17-5-1-2-7-18(17)25(19)20/h1-2,5,7-11,22H,3-4,6,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.382 g/mol  logS: -5.486  SlogP: 4.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082966  Sterimol/B1: 2.5269  Sterimol/B2: 3.6426  Sterimol/B3: 3.70578
  Sterimol/B4: 11.0781  Sterimol/L: 14.1434 
 
 Surface and Volume Properties
  Accessible surface: 563.337  Positive charged surface: 320.534  Negative charged surface: 242.802  Volume: 312.25
  Hydrophobic surface: 493.811  Hydrophilic surface: 69.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00250078
ASINEX-ZINC01368926