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


IFLAB-ZINC05250428

 MMsINC code: MMs02082060
Type: Neutral
Formula: C11H18N7+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(nnc12)CC)C
InChI:   InChI=1/C11H17N7/c1-3-18-11-9(14-15-18)10(12-8-13-11)17-6-4-16(2)5-7-17/h8H,3-7H2,1-2H3/p+1

Download   format file 
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)=66.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.314 g/mol  logS: -1.30625  SlogP: -1.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449793  Sterimol/B1: 2.67648  Sterimol/B2: 3.38608  Sterimol/B3: 3.56833
  Sterimol/B4: 5.41521  Sterimol/L: 15.6543 
 
 Surface and Volume Properties
  Accessible surface: 475.793  Positive charged surface: 401.078  Negative charged surface: 74.7149  Volume: 244.125
  Hydrophobic surface: 299.304  Hydrophilic surface: 176.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02082061
IFLAB-ZINC05250428