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


PUBCHEM-ZINC05208062

 MMsINC code: MMs03223997
Type: Ionized
Formula: C15H14N3O2-
SMILES:   O=C([O-])c1cc(N=Nc2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+

Download   format file 
Drug Similarity  |  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)=63.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -3.43494  SlogP: 2.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842596  Sterimol/B1: 2.52243  Sterimol/B2: 2.54789  Sterimol/B3: 3.21166
  Sterimol/B4: 5.8421  Sterimol/L: 17.1599 
 
 Surface and Volume Properties
  Accessible surface: 524.339  Positive charged surface: 306.84  Negative charged surface: 217.499  Volume: 263
  Hydrophobic surface: 432.974  Hydrophilic surface: 91.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03223996
PUBCHEM-ZINC05208062