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


PUBCHEM-ZINC03677190

 MMsINC code: MMs03039272
Type: Ionized
Formula: C10H8N3O2-
SMILES:   O=C([O-])C(N)c1nc2c(nc1)cccc2
InChI:   InChI=1/C10H9N3O2/c11-9(10(14)15)8-5-12-6-3-1-2-4-7(6)13-8/h1-5,9H,11H2,(H,14,15)/p-1/t9-/m1/s1

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)=81.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.193 g/mol  logS: -0.75821  SlogP: -0.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612392  Sterimol/B1: 3.34392  Sterimol/B2: 3.45524  Sterimol/B3: 3.98454
  Sterimol/B4: 4.36814  Sterimol/L: 12.0011 
 
 Surface and Volume Properties
  Accessible surface: 385.128  Positive charged surface: 206.394  Negative charged surface: 178.734  Volume: 181.375
  Hydrophobic surface: 208.692  Hydrophilic surface: 176.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03039271
PUBCHEM-ZINC03677190