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


NCID-ZINC01692716

 MMsINC code: MMs02324327
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C1N(C)C(=Nc2nccnc12)N
InChI:   InChI=1/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)

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)=31.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: 0.01943  SlogP: -0.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120397  Sterimol/B1: 2.37415  Sterimol/B2: 2.37596  Sterimol/B3: 3.17718
  Sterimol/B4: 4.99482  Sterimol/L: 10.5664 
 
 Surface and Volume Properties
  Accessible surface: 334.411  Positive charged surface: 255.187  Negative charged surface: 79.2239  Volume: 152.125
  Hydrophobic surface: 167.513  Hydrophilic surface: 166.898
 
 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.