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


IBS-ZINC04858076

 MMsINC code: MMs01901821
Type: Tautomer
Formula: C17H23N5
SMILES:   [nH]1c2c(ncnc2NCCN(CC)CC)c2cc(ccc12)C
InChI:   InChI=1/C17H23N5/c1-4-22(5-2)9-8-18-17-16-15(19-11-20-17)13-10-12(3)6-7-14(13)21-16/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H,18,19,20)

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)=41.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -3.52707  SlogP: 3.17322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290405  Sterimol/B1: 2.31658  Sterimol/B2: 2.33805  Sterimol/B3: 4.80871
  Sterimol/B4: 7.37413  Sterimol/L: 18.2088 
 
 Surface and Volume Properties
  Accessible surface: 596.492  Positive charged surface: 426.896  Negative charged surface: 163.351  Volume: 307.5
  Hydrophobic surface: 447.353  Hydrophilic surface: 149.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01901820
IBS-ZINC04858076