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


NCID-ZINC05520763

 MMsINC code: MMs02470388
Type: Ionized
Formula: C6H6N3O3-
SMILES:   O1N=C(CC1C(N)C(=O)[O-])C#N
InChI:   InChI=1/C6H7N3O3/c7-2-3-1-4(12-9-3)5(8)6(10)11/h4-5H,1,8H2,(H,10,11)/p-1/t4-,5-/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)=45.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.132 g/mol  logS: -0.50522  SlogP: -2.26792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10639  Sterimol/B1: 2.78086  Sterimol/B2: 2.97005  Sterimol/B3: 3.16878
  Sterimol/B4: 4.40798  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 333.229  Positive charged surface: 161.148  Negative charged surface: 172.081  Volume: 140.25
  Hydrophobic surface: 68.8164  Hydrophilic surface: 264.4126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02470387
NCID-ZINC05520763