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


VITASM-ZINC04700258

 MMsINC code: MMs03958157
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=N\Nc1ccccc1)/C
InChI:   InChI=1/C14H13N3O2/c1-11(15-16-13-5-3-2-4-6-13)12-7-9-14(10-8-12)17(18)19/h2-10,16H,1H3/b15-11+

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)=93.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -4.1033  SlogP: 3.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349955  Sterimol/B1: 1.969  Sterimol/B2: 2.10349  Sterimol/B3: 2.5121
  Sterimol/B4: 7.09662  Sterimol/L: 16.3013 
 
 Surface and Volume Properties
  Accessible surface: 485.462  Positive charged surface: 224.703  Negative charged surface: 260.759  Volume: 244.25
  Hydrophobic surface: 382.14  Hydrophilic surface: 103.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.