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


PUBCHEM-ZINC04564869

 MMsINC code: MMs03134740
Type: Ionized
Formula: C14H21N6O4+
SMILES:   o1nc2c(n1)c(N1CC[NH+](CC1)CC)cc(NCCO)c2[N+](=O)[O-]
InChI:   InChI=1/C14H20N6O4/c1-2-18-4-6-19(7-5-18)11-9-10(15-3-8-21)14(20(22)23)13-12(11)16-24-17-13/h9,15,21H,2-8H2,1H3/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)=123.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.36 g/mol  logS: -2.50064  SlogP: -0.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499646  Sterimol/B1: 3.26417  Sterimol/B2: 3.64187  Sterimol/B3: 4.4566
  Sterimol/B4: 6.25828  Sterimol/L: 16.3795 
 
 Surface and Volume Properties
  Accessible surface: 566.978  Positive charged surface: 402.338  Negative charged surface: 164.64  Volume: 305.125
  Hydrophobic surface: 301.788  Hydrophilic surface: 265.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs03134739
PUBCHEM-ZINC04564869