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


IBS-ZINC05194748

 MMsINC code: MMs01928699
Type: Tautomer
Formula: C20H20N6
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)c2ncccc2)c2c1cc(cc2)C
InChI:   InChI=1/C20H20N6/c1-14-5-6-15-16(12-14)24-19-18(15)22-13-23-20(19)26-10-8-25(9-11-26)17-4-2-3-7-21-17/h2-7,12-13,24H,8-11H2,1H3

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)=154.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.422 g/mol  logS: -4.02942  SlogP: 3.14112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288813  Sterimol/B1: 2.18408  Sterimol/B2: 2.99885  Sterimol/B3: 3.58581
  Sterimol/B4: 8.98933  Sterimol/L: 18.2191 
 
 Surface and Volume Properties
  Accessible surface: 600.362  Positive charged surface: 426.203  Negative charged surface: 169.145  Volume: 334
  Hydrophobic surface: 491.423  Hydrophilic surface: 108.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   
Parent related molecule:


MMs01928698
IBS-ZINC05194748