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IBS-ZINC00267488

 MMsINC code: MMs01734128
Type: Neutral
Formula: C15H17ClN6O2
SMILES:   Clc1nc(nc(n1)N(C)C)N(CCOc1ccccc1OC)C#N
InChI:   InChI=1/C15H17ClN6O2/c1-21(2)14-18-13(16)19-15(20-14)22(10-17)8-9-24-12-7-5-4-6-11(12)23-3/h4-7H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.31019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.794 g/mol  logS: -5.17296  SlogP: 1.96608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116011  Sterimol/B1: 2.85686  Sterimol/B2: 3.74059  Sterimol/B3: 4.80128
  Sterimol/B4: 8.30592  Sterimol/L: 15.5366 
 
 Surface and Volume Properties
  Accessible surface: 612.956  Positive charged surface: 425.871  Negative charged surface: 187.085  Volume: 316.25
  Hydrophobic surface: 513.409  Hydrophilic surface: 99.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.