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


CHEMSTAR-ZINC03011481

 MMsINC code: MMs01082638
Type: Neutral
Formula: C13H17N3O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CN1CCCC1
InChI:   InChI=1/C13H17N3O2/c17-12-5-3-11(4-6-12)9-14-15-13(18)10-16-7-1-2-8-16/h3-6,9,17H,1-2,7-8,10H2,(H,15,18)/b14-9+

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)=78.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.85857  SlogP: 0.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213363  Sterimol/B1: 2.54518  Sterimol/B2: 2.81352  Sterimol/B3: 3.48697
  Sterimol/B4: 5.2704  Sterimol/L: 17.3393 
 
 Surface and Volume Properties
  Accessible surface: 504.751  Positive charged surface: 361.318  Negative charged surface: 143.433  Volume: 244.25
  Hydrophobic surface: 373.957  Hydrophilic surface: 130.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01082639
CHEMSTAR-ZINC03011481