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


ASINEX-ZINC04499384

 MMsINC code: MMs00343725
Type: Neutral
Formula: C13H14N4O2
SMILES:   O=[N+]([O-])c1c2ncccc2c(N2CCNCC2)cc1
InChI:   InChI=1/C13H14N4O2/c18-17(19)12-4-3-11(16-8-6-14-7-9-16)10-2-1-5-15-13(10)12/h1-5,14H,6-9H2

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)=138.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -2.60684  SlogP: 1.5526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109435  Sterimol/B1: 2.55409  Sterimol/B2: 3.55185  Sterimol/B3: 3.62555
  Sterimol/B4: 7.57499  Sterimol/L: 13.197 
 
 Surface and Volume Properties
  Accessible surface: 452.312  Positive charged surface: 306.374  Negative charged surface: 141.479  Volume: 239.25
  Hydrophobic surface: 320.098  Hydrophilic surface: 132.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00343726
ASINEX-ZINC04499384