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


ENAMINE-ZINC05072728

 MMsINC code: MMs01583829
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C\1/CCc2c/1[nH]nc2
InChI:   InChI=1/C13H11N3O2/c17-16(18)12-3-1-2-9(7-12)6-10-4-5-11-8-14-15-13(10)11/h1-3,6-8H,4-5H2,(H,14,15)/b10-6+

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)=109.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -3.08673  SlogP: 2.80467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452413  Sterimol/B1: 2.13058  Sterimol/B2: 2.50889  Sterimol/B3: 3.92821
  Sterimol/B4: 5.69905  Sterimol/L: 14.8315 
 
 Surface and Volume Properties
  Accessible surface: 444.089  Positive charged surface: 242.005  Negative charged surface: 202.083  Volume: 221.625
  Hydrophobic surface: 305.113  Hydrophilic surface: 138.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.