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


CHEMBRIDGE-ZINC02944741

 MMsINC code: MMs00742930
Type: Neutral
Formula: C14H14N4O3
SMILES:   Oc1cc(O)ccc1\C=N/NC(=O)c1[nH]nc(c1)C1CC1
InChI:   InChI=1/C14H14N4O3/c19-10-4-3-9(13(20)5-10)7-15-18-14(21)12-6-11(16-17-12)8-1-2-8/h3-8,19-20H,1-2H2,(H,16,17)(H,18,21)/b15-7-

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)=105.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -2.0181  SlogP: 1.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028715  Sterimol/B1: 2.097  Sterimol/B2: 3.53039  Sterimol/B3: 4.25748
  Sterimol/B4: 6.07974  Sterimol/L: 15.7526 
 
 Surface and Volume Properties
  Accessible surface: 515.87  Positive charged surface: 304.779  Negative charged surface: 211.091  Volume: 261.375
  Hydrophobic surface: 243.204  Hydrophilic surface: 272.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.