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


NCID-ZINC04984277

 MMsINC code: MMs02424233
Type: Neutral
Formula: C10H11ClN4O4
SMILES:   Clc1ncnc2c1[nH]nc2C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11ClN4O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)/t3-,7+,8-,9-/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)=84.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.675 g/mol  logS: -1.39515  SlogP: -0.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136727  Sterimol/B1: 2.32258  Sterimol/B2: 2.34503  Sterimol/B3: 4.76967
  Sterimol/B4: 6.18129  Sterimol/L: 13.7593 
 
 Surface and Volume Properties
  Accessible surface: 462.975  Positive charged surface: 289.453  Negative charged surface: 173.522  Volume: 225.625
  Hydrophobic surface: 195.561  Hydrophilic surface: 267.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.