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


NCID-ZINC01707681

 MMsINC code: MMs02335832
Type: Ionized
Formula: C12H12N3O4-
SMILES:   O=C([O-])C1N(\N=C/c2cc([N+](=O)[O-])ccc2)CCC1
InChI:   InChI=1/C12H13N3O4/c16-12(17)11-5-2-6-14(11)13-8-9-3-1-4-10(7-9)15(18)19/h1,3-4,7-8,11H,2,5-6H2,(H,16,17)/p-1/b13-8-/t11-/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)=86.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.245 g/mol  logS: -2.85753  SlogP: 0.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139713  Sterimol/B1: 2.55982  Sterimol/B2: 3.23451  Sterimol/B3: 3.90448
  Sterimol/B4: 6.42351  Sterimol/L: 13.3056 
 
 Surface and Volume Properties
  Accessible surface: 452.422  Positive charged surface: 238.314  Negative charged surface: 214.108  Volume: 232
  Hydrophobic surface: 274.119  Hydrophilic surface: 178.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02335831
NCID-ZINC01707681