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


PUBCHEM-ZINC05976172

 MMsINC code: MMs03471642
Type: Neutral
Formula: C10H12N4O
SMILES:   O=C(\C(=N/N=C(N)N)\c1ccccc1)C
InChI:   InChI=1/C10H12N4O/c1-7(15)9(13-14-10(11)12)8-5-3-2-4-6-8/h2-6H,1H3,(H4,11,12,14)/b13-9-

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)=37.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -2.55573  SlogP: 0.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510032  Sterimol/B1: 2.5367  Sterimol/B2: 2.64093  Sterimol/B3: 2.80702
  Sterimol/B4: 7.97225  Sterimol/L: 11.6895 
 
 Surface and Volume Properties
  Accessible surface: 417.754  Positive charged surface: 266.488  Negative charged surface: 151.267  Volume: 197.375
  Hydrophobic surface: 244.192  Hydrophilic surface: 173.562
 
 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.