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


MAYBRIDGE-ZINC00124017

 MMsINC code: MMs02135833
Type: Neutral
Formula: C16H10N4O3
SMILES:   o1nc(cc1-c1n(ncc1)C(=O)c1oncc1)-c1ccccc1
InChI:   InChI=1/C16H10N4O3/c21-16(14-7-9-18-22-14)20-13(6-8-17-20)15-10-12(19-23-15)11-4-2-1-3-5-11/h1-10H

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)=101.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.281 g/mol  logS: -4.07492  SlogP: 2.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000337991  Sterimol/B1: 2.15232  Sterimol/B2: 2.21761  Sterimol/B3: 3.85509
  Sterimol/B4: 6.15445  Sterimol/L: 17.4179 
 
 Surface and Volume Properties
  Accessible surface: 529.471  Positive charged surface: 290.521  Negative charged surface: 238.95  Volume: 270.375
  Hydrophobic surface: 432.854  Hydrophilic surface: 96.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.