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


PUBCHEM-ZINC05277291

 MMsINC code: MMs03230775
Type: Neutral
Formula: C16H13N3O2
SMILES:   O=C1NNC(=O)c2c1c(\N=C\c1ccc(cc1)C)ccc2
InChI:   InChI=1/C16H13N3O2/c1-10-5-7-11(8-6-10)9-17-13-4-2-3-12-14(13)16(21)19-18-15(12)20/h2-9H,1H3,(H,18,20)(H,19,21)/b17-9+

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)=81.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -4.33656  SlogP: 2.13382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294162  Sterimol/B1: 2.70248  Sterimol/B2: 3.19966  Sterimol/B3: 4.08871
  Sterimol/B4: 5.64368  Sterimol/L: 16.0989 
 
 Surface and Volume Properties
  Accessible surface: 502.114  Positive charged surface: 300.811  Negative charged surface: 201.303  Volume: 262.125
  Hydrophobic surface: 344.921  Hydrophilic surface: 157.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.