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


NCID-ZINC01628317

 MMsINC code: MMs02274150
Type: Neutral
Formula: C11H8N4O
SMILES:   O=C1NC=Nc2n(cnc12)-c1ccccc1
InChI:   InChI=1/C11H8N4O/c16-11-9-10(12-6-13-11)15(7-14-9)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)

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)=64.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.212 g/mol  logS: -2.874  SlogP: 1.2755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545697  Sterimol/B1: 2.70999  Sterimol/B2: 2.93481  Sterimol/B3: 3.46182
  Sterimol/B4: 4.97372  Sterimol/L: 12.6294 
 
 Surface and Volume Properties
  Accessible surface: 399.738  Positive charged surface: 239.108  Negative charged surface: 160.63  Volume: 191.375
  Hydrophobic surface: 263.936  Hydrophilic surface: 135.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.