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


PUBCHEM-ZINC03130909

 MMsINC code: MMs02998774
Type: Neutral
Formula: C12H11N3O
SMILES:   O=C(NNc1ncccc1)c1ccccc1
InChI:   InChI=1/C12H11N3O/c16-12(10-6-2-1-3-7-10)15-14-11-8-4-5-9-13-11/h1-9H,(H,13,14)(H,15,16)

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)=63.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.24 g/mol  logS: -2.10528  SlogP: 1.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.286e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 3.29905
  Sterimol/B4: 5.00971  Sterimol/L: 14.557 
 
 Surface and Volume Properties
  Accessible surface: 437.652  Positive charged surface: 250.587  Negative charged surface: 187.065  Volume: 207.5
  Hydrophobic surface: 358.453  Hydrophilic surface: 79.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.