logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01555867

 MMsINC code: MMs02219478
Type: Tautomer
Formula: C20H27Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCCN(C(C)C)C(C)C)C
InChI:   InChI=1/C20H27Cl2N7/c1-11(2)29(12(3)4)7-6-23-18-8-13(5)24-19(27-18)28-20-25-16-9-14(21)15(22)10-17(16)26-20/h8-12H,6-7H2,1-5H3,(H3,23,24,25,26,27,28)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=52.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.391 g/mol  logS: -6.62766  SlogP: 5.24242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033562  Sterimol/B1: 2.10614  Sterimol/B2: 3.56695  Sterimol/B3: 4.90466
  Sterimol/B4: 6.85824  Sterimol/L: 21.5655 
 
 Surface and Volume Properties
  Accessible surface: 722.079  Positive charged surface: 417.217  Negative charged surface: 304.862  Volume: 403.25
  Hydrophobic surface: 519.894  Hydrophilic surface: 202.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02219477
NCID-ZINC01555867