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


CHEMDIV-ZINC06781610

 MMsINC code: MMs01021887
Type: Neutral
Formula: C21H23N6+
SMILES:   [NH+]1(CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)C)Cc1ccccc1
InChI:   InChI=1/C21H22N6/c1-25-18-10-6-5-9-17(18)19-20(25)22-21(24-23-19)27-13-11-26(12-14-27)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/p+1

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)=99.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.457 g/mol  logS: -5.36384  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308534  Sterimol/B1: 1.969  Sterimol/B2: 3.60488  Sterimol/B3: 3.78024
  Sterimol/B4: 7.28458  Sterimol/L: 19.6348 
 
 Surface and Volume Properties
  Accessible surface: 641.372  Positive charged surface: 441.482  Negative charged surface: 194.244  Volume: 359.375
  Hydrophobic surface: 555.278  Hydrophilic surface: 86.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01021888
CHEMDIV-ZINC06781610