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


NCID-ZINC04714940

 MMsINC code: MMs02395876
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=NC(=C1)C(O)=O)N(C)C
InChI:   InChI=1/C7H9N3O3/c1-10(2)7-8-4(6(12)13)3-5(11)9-7/h3H,1-2H3,(H,12,13)(H,8,9,11)

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)=-7.02963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.69647  SlogP: -0.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251341  Sterimol/B1: 2.01899  Sterimol/B2: 2.51327  Sterimol/B3: 2.51422
  Sterimol/B4: 7.07217  Sterimol/L: 11.0969 
 
 Surface and Volume Properties
  Accessible surface: 362.538  Positive charged surface: 258.068  Negative charged surface: 104.47  Volume: 161.625
  Hydrophobic surface: 186.177  Hydrophilic surface: 176.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02395877
NCID-ZINC04714940