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


NCID-ZINC04775775

 MMsINC code: MMs02404306
Type: Neutral
Formula: C11H12ClN3O4
SMILES:   Clc1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7+,8+,11+/m0/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)=100.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.687 g/mol  logS: -2.31885  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729754  Sterimol/B1: 2.48977  Sterimol/B2: 3.08102  Sterimol/B3: 3.56599
  Sterimol/B4: 6.8073  Sterimol/L: 13.0072 
 
 Surface and Volume Properties
  Accessible surface: 458.176  Positive charged surface: 269.757  Negative charged surface: 182.837  Volume: 232.875
  Hydrophobic surface: 235.251  Hydrophilic surface: 222.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02404307
NCID-ZINC04775775