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


PUBCHEM-ZINC00324099

 MMsINC code: MMs02654252
Type: Ionized
Formula: C10H10N3O2-
SMILES:   O=C([O-])c1n(nc(c1)-c1n(ccc1)C)C
InChI:   InChI=1/C10H11N3O2/c1-12-5-3-4-8(12)7-6-9(10(14)15)13(2)11-7/h3-6H,1-2H3,(H,14,15)/p-1

Download   format file 
Drug Similarity  |  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)=9.01057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.209 g/mol  logS: -0.79891  SlogP: 0.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361369  Sterimol/B1: 2.26523  Sterimol/B2: 2.84918  Sterimol/B3: 2.96795
  Sterimol/B4: 5.90999  Sterimol/L: 12.1606 
 
 Surface and Volume Properties
  Accessible surface: 399.259  Positive charged surface: 239.754  Negative charged surface: 159.504  Volume: 189.375
  Hydrophobic surface: 270.59  Hydrophilic surface: 128.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02654251
PUBCHEM-ZINC00324099