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


PUBCHEM-ZINC00130043

 MMsINC code: MMs02634457
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C1NN=C(N1\N=C(/C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14N4O/c1-12(13-8-4-2-5-9-13)19-20-15(17-18-16(20)21)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,21)/b19-12-

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)=127.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -4.32238  SlogP: 2.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194568  Sterimol/B1: 2.08473  Sterimol/B2: 3.69788  Sterimol/B3: 4.40718
  Sterimol/B4: 7.49361  Sterimol/L: 13.4436 
 
 Surface and Volume Properties
  Accessible surface: 491.203  Positive charged surface: 266.346  Negative charged surface: 224.856  Volume: 269.125
  Hydrophobic surface: 389.292  Hydrophilic surface: 101.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.