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


PUBCHEM-ZINC05542504

 MMsINC code: MMs03302484
Type: Neutral
Formula: C10H13N3O2
SMILES:   Oc1cc(ccc1/C(=N\NC(=O)N)/C)C
InChI:   InChI=1/C10H13N3O2/c1-6-3-4-8(9(14)5-6)7(2)12-13-10(11)15/h3-5,14H,1-2H3,(H3,11,13,15)/b12-7+

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)=47.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -2.13559  SlogP: 1.09292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144997  Sterimol/B1: 2.51371  Sterimol/B2: 2.59277  Sterimol/B3: 3.16517
  Sterimol/B4: 5.10477  Sterimol/L: 13.7734 
 
 Surface and Volume Properties
  Accessible surface: 416.954  Positive charged surface: 256.407  Negative charged surface: 160.547  Volume: 197.375
  Hydrophobic surface: 252.252  Hydrophilic surface: 164.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.