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


NCID-ZINC05180937

 MMsINC code: MMs02446293
Type: Neutral
Formula: C11H13ClN4O4
SMILES:   Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C11H13ClN4O4/c12-4-1-6(13)15-10-7(4)14-3-16(10)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2,(H2,13,15)/t5-,8+,9+,11+/m0/s1

Download   format file 
Drug Similarity  |  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)=94.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.702 g/mol  logS: -2.00853  SlogP: -0.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570028  Sterimol/B1: 3.16279  Sterimol/B2: 3.42957  Sterimol/B3: 4.63095
  Sterimol/B4: 5.3488  Sterimol/L: 13.4375 
 
 Surface and Volume Properties
  Accessible surface: 481.362  Positive charged surface: 306.387  Negative charged surface: 174.975  Volume: 243.625
  Hydrophobic surface: 228.556  Hydrophilic surface: 252.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02446294
NCID-ZINC05180937