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


NCID-ZINC06002901

 MMsINC code: MMs02514697
Type: Neutral
Formula: C11H14N2O3
SMILES:   O1C2C(OCC2O)CC1Nc1ncccc1
InChI:   InChI=1/C11H14N2O3/c14-7-6-15-8-5-10(16-11(7)8)13-9-3-1-2-4-12-9/h1-4,7-8,10-11,14H,5-6H2,(H,12,13)/t7-,8-,10+,11+/m1/s1

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)=67.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.69738  SlogP: 0.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656881  Sterimol/B1: 2.64988  Sterimol/B2: 3.13449  Sterimol/B3: 3.65265
  Sterimol/B4: 5.1724  Sterimol/L: 14.0057 
 
 Surface and Volume Properties
  Accessible surface: 430.844  Positive charged surface: 309.774  Negative charged surface: 121.071  Volume: 205.5
  Hydrophobic surface: 302.605  Hydrophilic surface: 128.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.