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


NCID-ZINC01557655

 MMsINC code: MMs02220777
Type: Neutral
Formula: C13H13N4O2+
SMILES:   O=C1NNC(=O)c2[n+](cn(c12)C)Cc1ccccc1
InChI:   InChI=1/C13H12N4O2/c1-16-8-17(7-9-5-3-2-4-6-9)11-10(16)12(18)14-15-13(11)19/h2-6,8H,7H2,1H3,(H-,14,15,18,19)/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)=89.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.273 g/mol  logS: -2.37949  SlogP: 0.3747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134797  Sterimol/B1: 2.38267  Sterimol/B2: 2.85218  Sterimol/B3: 4.32873
  Sterimol/B4: 7.43818  Sterimol/L: 12.3513 
 
 Surface and Volume Properties
  Accessible surface: 452.145  Positive charged surface: 315.886  Negative charged surface: 136.259  Volume: 236.25
  Hydrophobic surface: 257.999  Hydrophilic surface: 194.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.