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


PUBCHEM-ZINC06599355

 MMsINC code: MMs03814772
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=O)\C=C\c1c-2[nH]ccnc-2nc1
InChI:   InChI=1/C9H7N3O2/c13-7(14)2-1-6-5-12-9-8(6)10-3-4-11-9/h1-5,10H,(H,13,14)/b2-1+

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)=59.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -1.31214  SlogP: 1.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.88785e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 2.43465
  Sterimol/B4: 5.43876  Sterimol/L: 13.4084 
 
 Surface and Volume Properties
  Accessible surface: 369.572  Positive charged surface: 212.647  Negative charged surface: 156.925  Volume: 168.25
  Hydrophobic surface: 184.672  Hydrophilic surface: 184.9
 
 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


MMs03814773
PUBCHEM-ZINC06599355