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


NCID-ZINC05955815

 MMsINC code: MMs02513233
Type: Neutral
Formula: C11H9N5O
SMILES:   O=C(N\N=C\1/c2c(-n3nccc/13)cccc2)N
InChI:   InChI=1/C11H9N5O/c12-11(17)15-14-10-7-3-1-2-4-8(7)16-9(10)5-6-13-16/h1-6H,(H3,12,15,17)/b14-10-

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)=65.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.44549  SlogP: 0.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.47425e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09908  Sterimol/B3: 2.50153
  Sterimol/B4: 8.36215  Sterimol/L: 12.9395 
 
 Surface and Volume Properties
  Accessible surface: 424.008  Positive charged surface: 235.037  Negative charged surface: 188.971  Volume: 203.625
  Hydrophobic surface: 254.321  Hydrophilic surface: 169.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.