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ASINEX-ZINC05027564

 MMsINC code: MMs00439019
Type: Neutral
Formula: C14H18ClN5O3
SMILES:   Clc1cc(Nc2nc(nc(OCC)n2)NCCO)c(OC)cc1
InChI:   InChI=1/C14H18ClN5O3/c1-3-23-14-19-12(16-6-7-21)18-13(20-14)17-10-8-9(15)4-5-11(10)22-2/h4-5,8,21H,3,6-7H2,1-2H3,(H2,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.62067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.783 g/mol  logS: -4.63192  SlogP: 2.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439116  Sterimol/B1: 1.969  Sterimol/B2: 2.50465  Sterimol/B3: 4.49423
  Sterimol/B4: 10.5232  Sterimol/L: 15.6271 
 
 Surface and Volume Properties
  Accessible surface: 586.68  Positive charged surface: 417.87  Negative charged surface: 168.81  Volume: 301.625
  Hydrophobic surface: 392.432  Hydrophilic surface: 194.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.