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


NCID-ZINC05215328

 MMsINC code: MMs02449516
Type: Neutral
Formula: C13H15ClN2O4
SMILES:   Clc1nc2n(ccc2c(c1)C)C1OCC(O)C(O)C1O
InChI:   InChI=1/C13H15ClN2O4/c1-6-4-9(14)15-12-7(6)2-3-16(12)13-11(19)10(18)8(17)5-20-13/h2-4,8,10-11,13,17-19H,5H2,1H3/t8-,10-,11-,13+/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)=89.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.726 g/mol  logS: -3.10433  SlogP: 0.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895343  Sterimol/B1: 3.38557  Sterimol/B2: 3.46422  Sterimol/B3: 4.02926
  Sterimol/B4: 6.77161  Sterimol/L: 13.7563 
 
 Surface and Volume Properties
  Accessible surface: 494.52  Positive charged surface: 304.742  Negative charged surface: 184.24  Volume: 256.75
  Hydrophobic surface: 347.882  Hydrophilic surface: 146.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.