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


ENAMINE-ZINC02616111

 MMsINC code: MMs01252485
Type: Neutral
Formula: C10H7N5O
SMILES:   O=C1n2nnnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6H,(H,11,12,14)

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)=67.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.2 g/mol  logS: -2.50309  SlogP: 0.7799  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.43049e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09877  Sterimol/B3: 3.60253
  Sterimol/B4: 4.45593  Sterimol/L: 12.8666 
 
 Surface and Volume Properties
  Accessible surface: 382.197  Positive charged surface: 152.421  Negative charged surface: 196.682  Volume: 184.125
  Hydrophobic surface: 246.878  Hydrophilic surface: 135.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.