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ASINEX-ZINC05027562

 MMsINC code: MMs00439017
Type: Neutral
Formula: C14H16ClN5O2
SMILES:   Clc1cc(Nc2nc(nc(OC)n2)NCC=C)c(OC)cc1
InChI:   InChI=1/C14H16ClN5O2/c1-4-7-16-12-18-13(20-14(19-12)22-3)17-10-8-9(15)5-6-11(10)21-2/h4-6,8H,1,7H2,2-3H3,(H2,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.46601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.768 g/mol  logS: -5.00348  SlogP: 2.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353087  Sterimol/B1: 2.37421  Sterimol/B2: 2.52392  Sterimol/B3: 3.98788
  Sterimol/B4: 9.03522  Sterimol/L: 16.4731 
 
 Surface and Volume Properties
  Accessible surface: 566.054  Positive charged surface: 380.084  Negative charged surface: 185.97  Volume: 289.625
  Hydrophobic surface: 387.546  Hydrophilic surface: 178.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.