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


IBS-ZINC04326169

 MMsINC code: MMs01884759
Type: Neutral
Formula: C21H21N7O
SMILES:   O=C(NCC(C)C)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C21H21N7O/c1-13(2)11-24-21(29)17-18-20(27-16-9-4-3-8-15(16)26-18)28(19(17)22)25-12-14-7-5-6-10-23-14/h3-10,12-13H,11,22H2,1-2H3,(H,24,29)/b25-12+

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)=135.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.447 g/mol  logS: -4.35735  SlogP: 2.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711898  Sterimol/B1: 3.25341  Sterimol/B2: 3.40933  Sterimol/B3: 4.70155
  Sterimol/B4: 10.07  Sterimol/L: 17.9683 
 
 Surface and Volume Properties
  Accessible surface: 700.823  Positive charged surface: 443.873  Negative charged surface: 256.95  Volume: 372.625
  Hydrophobic surface: 500.144  Hydrophilic surface: 200.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.