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


PUBCHEM-ZINC05425073

 MMsINC code: MMs03266338
Type: Neutral
Formula: C10H11N3O
SMILES:   O=C(N)Cc1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C10H11N3O/c1-7-3-2-4-13-8(5-9(11)14)6-12-10(7)13/h2-4,6H,5H2,1H3,(H2,11,14)

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)=34.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.09918  SlogP: 0.79847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626453  Sterimol/B1: 3.09287  Sterimol/B2: 3.14671  Sterimol/B3: 3.3085
  Sterimol/B4: 5.61412  Sterimol/L: 12.4167 
 
 Surface and Volume Properties
  Accessible surface: 393.042  Positive charged surface: 257.866  Negative charged surface: 135.175  Volume: 183
  Hydrophobic surface: 271.727  Hydrophilic surface: 121.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.