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ASINEX-ZINC01331197

 MMsINC code: MMs00237559
Type: Neutral
Formula: C19H23ClN6O2
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2NCC(OCC)=O)C(C)(C)C
InChI:   InChI=1/C19H23ClN6O2/c1-5-28-14(27)10-21-16-15-17(23-18(22-16)19(2,3)4)26(25-24-15)11-12-8-6-7-9-13(12)20/h6-9H,5,10-11H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.886 g/mol  logS: -4.66092  SlogP: 3.4619  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0799096  Sterimol/B1: 3.6207  Sterimol/B2: 4.1479  Sterimol/B3: 4.66804
  Sterimol/B4: 7.23148  Sterimol/L: 18.4962 
 
 Surface and Volume Properties
  Accessible surface: 656.759  Positive charged surface: 423.905  Negative charged surface: 232.854  Volume: 368.5
  Hydrophobic surface: 448.644  Hydrophilic surface: 208.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.