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


NCID-ZINC01574475

 MMsINC code: MMs02233644
Type: Neutral
Formula: C11H14N4O2
SMILES:   OC(=O)CCc1ccc(cc1)\C=N/NC(N)=N
InChI:   InChI=1/C11H14N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)(H4,12,13,15)/b14-7-

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)=52.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.83101  SlogP: 0.52074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406059  Sterimol/B1: 2.89306  Sterimol/B2: 3.07192  Sterimol/B3: 3.1861
  Sterimol/B4: 5.62938  Sterimol/L: 15.5311 
 
 Surface and Volume Properties
  Accessible surface: 468.671  Positive charged surface: 302.31  Negative charged surface: 166.361  Volume: 221.75
  Hydrophobic surface: 196.277  Hydrophilic surface: 272.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02233645
NCID-ZINC01574475