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


PUBCHEM-ZINC01101996

 MMsINC code: MMs02770433
Type: Ionized
Formula: C7H8N3O2-
SMILES:   O=C([O-])c1nc(N(C)C)cnc1
InChI:   InChI=1/C7H9N3O2/c1-10(2)6-4-8-3-5(9-6)7(11)12/h3-4H,1-2H3,(H,11,12)/p-1

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)=60.9462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.16 g/mol  logS: 0.50996  SlogP: -1.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278559  Sterimol/B1: 2.37751  Sterimol/B2: 2.37832  Sterimol/B3: 3.34144
  Sterimol/B4: 4.82707  Sterimol/L: 11.3475 
 
 Surface and Volume Properties
  Accessible surface: 348.235  Positive charged surface: 257.256  Negative charged surface: 90.9792  Volume: 152.625
  Hydrophobic surface: 222.908  Hydrophilic surface: 125.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02770432
PUBCHEM-ZINC01101996