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


NCID-ZINC04085860

 MMsINC code: MMs02382497
Type: Neutral
Formula: C6H9N5O2
SMILES:   O=C1NC(=NC(N)=C1N=O)N(C)C
InChI:   InChI=1/C6H9N5O2/c1-11(2)6-8-4(7)3(10-13)5(12)9-6/h1-2H3,(H3,7,8,9,12)

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)=20.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.171 g/mol  logS: -0.94092  SlogP: -1.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251479  Sterimol/B1: 2.37513  Sterimol/B2: 2.51645  Sterimol/B3: 2.7053
  Sterimol/B4: 5.98314  Sterimol/L: 10.9019 
 
 Surface and Volume Properties
  Accessible surface: 353.194  Positive charged surface: 254.933  Negative charged surface: 98.2614  Volume: 157.25
  Hydrophobic surface: 200.563  Hydrophilic surface: 152.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.