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


IBS-ZINC04805618

 MMsINC code: MMs01894397
Type: Neutral
Formula: C16H20N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C)C
InChI:   InChI=1/C16H19N5/c1-11-3-4-13-12(9-11)14-15(19-13)16(18-10-17-14)21-7-5-20(2)6-8-21/h3-4,9-10,19H,5-8H2,1-2H3/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)=69.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -3.12805  SlogP: 0.75422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364578  Sterimol/B1: 2.98873  Sterimol/B2: 3.90355  Sterimol/B3: 3.98543
  Sterimol/B4: 6.3552  Sterimol/L: 16.2715 
 
 Surface and Volume Properties
  Accessible surface: 529.162  Positive charged surface: 408.019  Negative charged surface: 115.368  Volume: 286.125
  Hydrophobic surface: 400.027  Hydrophilic surface: 129.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01894398
IBS-ZINC04805618