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


PUBCHEM-ZINC06208750

 MMsINC code: MMs03616033
Type: Ionized
Formula: C12H20N5O3+
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\CC[NH+]1CCNCC1
InChI:   InChI=1/C12H19N5O3/c1-16-11(19)9(10(18)15-12(16)20)8-14-4-7-17-5-2-13-3-6-17/h8,13,19H,2-7H2,1H3,(H,15,18,20)/p+1/b14-8+

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)=18.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.324 g/mol  logS: -0.19654  SlogP: -2.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046452  Sterimol/B1: 2.26517  Sterimol/B2: 3.18641  Sterimol/B3: 3.67227
  Sterimol/B4: 6.50807  Sterimol/L: 16.6332 
 
 Surface and Volume Properties
  Accessible surface: 522.876  Positive charged surface: 431.964  Negative charged surface: 90.912  Volume: 264.75
  Hydrophobic surface: 304.017  Hydrophilic surface: 218.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03616032
PUBCHEM-ZINC06208750