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


PUBCHEM-ZINC06092443

 MMsINC code: MMs03538540
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)/C(=N\O)/N)CN
InChI:   InChI=1/C15H17N3O2/c16-10-20-9-11-4-6-12(7-5-11)13-2-1-3-14(8-13)15(17)18-19/h1-8,19H,9-10,16H2,(H2,17,18)

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)=68.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.39166  SlogP: 2.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125965  Sterimol/B1: 2.51645  Sterimol/B2: 2.74572  Sterimol/B3: 3.04252
  Sterimol/B4: 7.88618  Sterimol/L: 17.2628 
 
 Surface and Volume Properties
  Accessible surface: 526.989  Positive charged surface: 320.888  Negative charged surface: 195.03  Volume: 266.625
  Hydrophobic surface: 305.224  Hydrophilic surface: 221.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.